#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:14:46 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1207 $
#$URL: svn://crystallography.net/testcod/cif/7/10/00/7100017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7100017
loop_
_publ_author_name
'Guillerm, Vincent'
'Gross, Silvia'
'Serre, Christian'
'Devic, Thomas'
'Bauer, Matthias'
'Férey, Gérard'
_publ_section_title
;
 A zirconium methacrylate oxocluster as precursor for the low-temperature
 synthesis of porous zirconium(iv) dicarboxylates
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              767
_journal_paper_doi               10.1039/b914919h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C24 O16 Zr3'
_chemical_formula_weight         817.91
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_date             2009-10-19T15:10
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-10-19T15:10  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   20.9550(23)
_cell_length_b                   20.955
_cell_length_c                   20.955
_cell_volume                     9201.6(10)
_computing_structure_refinement  Fullprof
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Copper
_diffrn_radiation_wavelength     1.54060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   Fullprof Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2009-10-19T15:10|START|Serre|XRAY
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; 
Institut Lavoisier, Bruker D5000, Versailles, France
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        2851
_pd_phase_name
'from C:/Documents and Settings/Stu/Bureau/ZrMu/Zr6muconate_vrai.ci'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        60.01516
_pd_proc_2theta_range_min        3.01516
_pd_proc_info_datetime           2009-10-19T15:10:20
_pd_proc_info_excluded_regions
; 
 Two areas excluded due to the aluminum sample holder
 37.40       39.00
 44.00       45.00
;
_pd_proc_ls_background_function
;   Fullprof Background function with 36 terms.
 Linear interpolation
      1:    963.232     2:    716.751     3:    823.193     4:    1313.36    
      5:    283.464     6:    228.586     7:    190.434     8:    235.648    
      9:    172.557    10:    196.912    11:    121.464    12:    227.848    
     13:    196.567    14:    231.579    15:    265.885    16:    219.492    
     17:    212.505    18:    235.540    19:    184.300    20:    159.625    
     21:    166.558    22:    140.408    23:    198.175    24:    160.725    
     25:    162.535    26:    190.939    27:    153.900    28:    114.947    
     29:    109.620    30:    155.673    31:    119.606    32:    115.184    
     33:    113.131    34:    157.021    35:    121.358    36:    119.114    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   = 1851.780 #2(GV)   = -438.609 #3(GW)   =   83.173
 #4(GP)   =   30.084 #5(LX)   =    9.425 #6(LY)   =    0.000
 #7(S/L)  =   0.0005 #8(H/L)  =   0.0005
 #9(trns) =   -50.61 #10(shft)=   4.4870
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.041
 #17(L12) =    0.015 #18(L13) =   -0.035 #19(L23) =    0.001
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0880
_pd_proc_ls_prof_wR_expected     0.0511
_pd_proc_ls_prof_wR_factor       0.1150
_pd_proc_number_of_points        2851
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.70
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.16648
_refine_ls_shift/su_max          2.66
_refine_ls_shift/su_mean         0.42
_reflns_d_resolution_high        1.562
_reflns_d_resolution_low         12.098
_reflns_limit_h_max              13
_reflns_limit_h_min              1
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_total             95
_cod_data_source_file            b914919h.txt
_cod_data_source_block           START_publ
_cod_original_cell_volume        9201.6(30)
_cod_database_code               7100017
_fullprof_exptl_extinct_corr_t_min 1.00000
_fullprof_exptl_extinct_corr_t_max 1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x,+y,-z
5 -z,+x,+y
6 +y,-z,+x
7 -z,+x,-y
8 -y,-z,+x
9 +y,-z,-x
10 -x,+y,-z
11 -z,-x,+y
12 +x,-y,-z
13 +y,+x,+z
14 +z,+y,+x
15 +x,+z,+y
16 +y,+x,-z
17 -z,+y,+x
18 +x,-z,+y
19 -z,+y,-x
20 -x,-z,+y
21 +x,-z,-y
22 -y,+x,-z
23 -z,-y,+x
24 +y,-x,-z
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x,-y,+z
-5 +z,-x,-y
-6 -y,+z,-x
-7 +z,-x,+y
-8 +y,+z,-x
-9 -y,+z,+x
-10 +x,-y,+z
-11 +z,+x,-y
-12 -x,+y,+z
-13 -y,-x,-z
-14 -z,-y,-x
-15 -x,-z,-y
-16 -y,-x,+z
-17 +z,-y,-x
-18 -x,+z,-y
-19 +z,-y,+x
-20 +x,+z,-y
-21 -x,+z,+y
-22 +y,-x,+z
-23 +z,+y,-x
-24 -y,+x,+z
101 +x,+y+1/2,+z+1/2
102 +z,+x+1/2,+y+1/2
103 +y,+z+1/2,+x+1/2
104 +x,+y+1/2,-z+1/2
105 -z,+x+1/2,+y+1/2
106 +y,-z+1/2,+x+1/2
107 -z,+x+1/2,-y+1/2
108 -y,-z+1/2,+x+1/2
109 +y,-z+1/2,-x+1/2
110 -x,+y+1/2,-z+1/2
111 -z,-x+1/2,+y+1/2
112 +x,-y+1/2,-z+1/2
113 +y,+x+1/2,+z+1/2
114 +z,+y+1/2,+x+1/2
115 +x,+z+1/2,+y+1/2
116 +y,+x+1/2,-z+1/2
117 -z,+y+1/2,+x+1/2
118 +x,-z+1/2,+y+1/2
119 -z,+y+1/2,-x+1/2
120 -x,-z+1/2,+y+1/2
121 +x,-z+1/2,-y+1/2
122 -y,+x+1/2,-z+1/2
123 -z,-y+1/2,+x+1/2
124 +y,-x+1/2,-z+1/2
-101 -x,-y+1/2,-z+1/2
-102 -z,-x+1/2,-y+1/2
-103 -y,-z+1/2,-x+1/2
-104 -x,-y+1/2,+z+1/2
-105 +z,-x+1/2,-y+1/2
-106 -y,+z+1/2,-x+1/2
-107 +z,-x+1/2,+y+1/2
-108 +y,+z+1/2,-x+1/2
-109 -y,+z+1/2,+x+1/2
-110 +x,-y+1/2,+z+1/2
-111 +z,+x+1/2,-y+1/2
-112 -x,+y+1/2,+z+1/2
-113 -y,-x+1/2,-z+1/2
-114 -z,-y+1/2,-x+1/2
-115 -x,-z+1/2,-y+1/2
-116 -y,-x+1/2,+z+1/2
-117 +z,-y+1/2,-x+1/2
-118 -x,+z+1/2,-y+1/2
-119 +z,-y+1/2,+x+1/2
-120 +x,+z+1/2,-y+1/2
-121 -x,+z+1/2,+y+1/2
-122 +y,-x+1/2,+z+1/2
-123 +z,+y+1/2,-x+1/2
-124 -y,+x+1/2,+z+1/2
201 +x+1/2,+y,+z+1/2
202 +z+1/2,+x,+y+1/2
203 +y+1/2,+z,+x+1/2
204 +x+1/2,+y,-z+1/2
205 -z+1/2,+x,+y+1/2
206 +y+1/2,-z,+x+1/2
207 -z+1/2,+x,-y+1/2
208 -y+1/2,-z,+x+1/2
209 +y+1/2,-z,-x+1/2
210 -x+1/2,+y,-z+1/2
211 -z+1/2,-x,+y+1/2
212 +x+1/2,-y,-z+1/2
213 +y+1/2,+x,+z+1/2
214 +z+1/2,+y,+x+1/2
215 +x+1/2,+z,+y+1/2
216 +y+1/2,+x,-z+1/2
217 -z+1/2,+y,+x+1/2
218 +x+1/2,-z,+y+1/2
219 -z+1/2,+y,-x+1/2
220 -x+1/2,-z,+y+1/2
221 +x+1/2,-z,-y+1/2
222 -y+1/2,+x,-z+1/2
223 -z+1/2,-y,+x+1/2
224 +y+1/2,-x,-z+1/2
-201 -x+1/2,-y,-z+1/2
-202 -z+1/2,-x,-y+1/2
-203 -y+1/2,-z,-x+1/2
-204 -x+1/2,-y,+z+1/2
-205 +z+1/2,-x,-y+1/2
-206 -y+1/2,+z,-x+1/2
-207 +z+1/2,-x,+y+1/2
-208 +y+1/2,+z,-x+1/2
-209 -y+1/2,+z,+x+1/2
-210 +x+1/2,-y,+z+1/2
-211 +z+1/2,+x,-y+1/2
-212 -x+1/2,+y,+z+1/2
-213 -y+1/2,-x,-z+1/2
-214 -z+1/2,-y,-x+1/2
-215 -x+1/2,-z,-y+1/2
-216 -y+1/2,-x,+z+1/2
-217 +z+1/2,-y,-x+1/2
-218 -x+1/2,+z,-y+1/2
-219 +z+1/2,-y,+x+1/2
-220 +x+1/2,+z,-y+1/2
-221 -x+1/2,+z,+y+1/2
-222 +y+1/2,-x,+z+1/2
-223 +z+1/2,+y,-x+1/2
-224 -y+1/2,+x,+z+1/2
301 +x+1/2,+y+1/2,+z
302 +z+1/2,+x+1/2,+y
303 +y+1/2,+z+1/2,+x
304 +x+1/2,+y+1/2,-z
305 -z+1/2,+x+1/2,+y
306 +y+1/2,-z+1/2,+x
307 -z+1/2,+x+1/2,-y
308 -y+1/2,-z+1/2,+x
309 +y+1/2,-z+1/2,-x
310 -x+1/2,+y+1/2,-z
311 -z+1/2,-x+1/2,+y
312 +x+1/2,-y+1/2,-z
313 +y+1/2,+x+1/2,+z
314 +z+1/2,+y+1/2,+x
315 +x+1/2,+z+1/2,+y
316 +y+1/2,+x+1/2,-z
317 -z+1/2,+y+1/2,+x
318 +x+1/2,-z+1/2,+y
319 -z+1/2,+y+1/2,-x
320 -x+1/2,-z+1/2,+y
321 +x+1/2,-z+1/2,-y
322 -y+1/2,+x+1/2,-z
323 -z+1/2,-y+1/2,+x
324 +y+1/2,-x+1/2,-z
-301 -x+1/2,-y+1/2,-z
-302 -z+1/2,-x+1/2,-y
-303 -y+1/2,-z+1/2,-x
-304 -x+1/2,-y+1/2,+z
-305 +z+1/2,-x+1/2,-y
-306 -y+1/2,+z+1/2,-x
-307 +z+1/2,-x+1/2,+y
-308 +y+1/2,+z+1/2,-x
-309 -y+1/2,+z+1/2,+x
-310 +x+1/2,-y+1/2,+z
-311 +z+1/2,+x+1/2,-y
-312 -x+1/2,+y+1/2,+z
-313 -y+1/2,-x+1/2,-z
-314 -z+1/2,-y+1/2,-x
-315 -x+1/2,-z+1/2,-y
-316 -y+1/2,-x+1/2,+z
-317 +z+1/2,-y+1/2,-x
-318 -x+1/2,+z+1/2,-y
-319 +z+1/2,-y+1/2,+x
-320 +x+1/2,+z+1/2,-y
-321 -x+1/2,+z+1/2,+y
-322 +y+1/2,-x+1/2,+z
-323 +z+1/2,+y+1/2,-x
-324 -y+1/2,+x+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Zr Zr 0.0 0.0 0.1237 1.0 Uiso 0.0 24
O O1 0.0712 0.0712 0.0712 1.0 Uiso 0.0 32
O O2 0.0988 0.0 0.1743 1.0 Uiso 0.0 96
C C1 0.1563 0.0 0.1563 1.0 Uiso 0.0 48
C C2 0.2033 0.0 0.2033 1.0 Uiso 0.0 48
C C3 0.2626 0.0 0.1851 1.0 Uiso 0.0 96
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Zr 24.0 0.000 0.000 17.8765 1.27618 10.9480 11.9160 5.41732 0.11762 3.65721
87.6627 2.06929 International_Tables_Vol_C
O 128.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
C 192.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr O1 77.6582(31) 1_555 . 5_555 N
O1 Zr O1 77.6582(31) 1_555 . 6_555 N
O1 Zr O1 124.926(7) 1_555 . 8_555 N
O1 Zr O2 69.676(5) 1_555 . 1_555 N
O1 Zr O2 69.676(5) 1_555 . 13_555 N
O1 Zr O2 140.2475(14) 1_555 . -4_555 N
O1 Zr O2 140.2475(14) 1_555 . -16_555 N
O1 Zr O1 124.926(7) 5_555 . 6_555 N
O1 Zr O1 77.6582(31) 5_555 . 8_555 N
O1 Zr O2 140.2475(14) 5_555 . 1_555 N
O1 Zr O2 69.676(5) 5_555 . 13_555 N
O1 Zr O2 69.676(5) 5_555 . -4_555 N
O1 Zr O2 140.2475(14) 5_555 . -16_555 N
O1 Zr O1 77.6582(31) 6_555 . 8_555 N
O1 Zr O2 69.676(5) 6_555 . 1_555 N
O1 Zr O2 140.2475(14) 6_555 . 13_555 N
O1 Zr O2 140.2475(14) 6_555 . -4_555 N
O1 Zr O2 69.676(5) 6_555 . -16_555 N
O1 Zr O2 140.2475(14) 8_555 . 1_555 N
O1 Zr O2 140.2475(14) 8_555 . 13_555 N
O1 Zr O2 69.676(5) 8_555 . -4_555 N
O1 Zr O2 69.676(5) 8_555 . -16_555 N
O2 Zr O2 78.0071(30) 1_555 . 13_555 N
O2 Zr O2 125.762(7) 1_555 . -4_555 N
O2 Zr O2 78.0071(30) 1_555 . -16_555 N
O2 Zr O2 78.0071(30) 13_555 . -4_555 N
O2 Zr O2 125.762(7) 13_555 . -16_555 N
O2 Zr O2 78.0071(30) -4_555 . -16_555 N
Zr O1 Zr 100.756(4) 1_555 . 2_555 N
Zr O1 Zr 100.756(4) 1_555 . 3_555 N
Zr O1 Zr 100.756(9) 2_555 . 3_555 N
Zr O2 C1 135.499(6) 1_555 . 1_555 N
O2 C1 O2 124.7648 1_555 . 14_555 N
O2 C1 C2 117.618(7) 1_555 . 1_555 N
O2 C1 C2 117.618(7) 14_555 . 1_555 N
C1 C2 C3 117.938(7) 1_555 . 1_555 N
C1 C2 C3 117.938(7) 1_555 . 14_555 N
C3 C2 C3 124.124 1_555 . 14_555 N
C2 C3 C3 117.938(7) 1_555 . 219_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr O1 2.37958(21) . 1_555 N
Zr O1 2.37958(21) . 5_555 N
Zr O1 2.37958(21) . 6_555 N
Zr O1 2.37958(21) . 8_555 N
Zr O2 2.32608(21) . 1_555 N
Zr O2 2.32608(21) . 13_555 N
Zr O2 2.32608(21) . -4_555 N
Zr O2 2.32608(21) . -16_555 N
O1 Zr 2.37958(21) . 1_555 N
O1 Zr 2.37958(19) . 2_555 N
O1 Zr 2.37958(19) . 3_555 N
O2 Zr 2.32608(21) . 1_555 N
O2 C1 1.26257(13) . 1_555 N
C1 O2 1.26257(13) . 1_555 N
C1 O2 1.26257(13) . 14_555 N
C1 C2 1.39284(11) . 1_555 N
C2 C1 1.39284(11) . 1_555 N
C2 C3 1.29984(13) . 1_555 N
C2 C3 1.29984(13) . 14_555 N
C3 C2 1.29984(13) . 1_555 N
C3 C3 1.54990(12) . 219_555 N
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1057.0 0.000946 963.23199 963.25836
1000.0 0.001000 960.20398 960.22943
949.0 0.001054 957.17596 957.20044
1019.0 0.000981 954.14795 954.17151
985.0 0.001015 951.11993 951.14252
985.0 0.001015 948.09192 948.11359
979.0 0.001021 945.06390 945.08466
1005.0 0.000995 942.03583 942.05566
954.0 0.001048 939.00781 939.02667
934.0 0.001071 935.97980 935.99774
908.0 0.001101 932.95178 932.96875
922.0 0.001085 929.92377 929.93982
975.0 0.001026 926.89575 926.91083
948.0 0.001055 923.86768 923.88190
955.0 0.001047 920.83966 920.85297
910.0 0.001099 917.81165 917.82397
889.0 0.001125 914.78363 914.79504
939.0 0.001065 911.75562 911.76605
913.0 0.001095 908.72760 908.73712
950.0 0.001053 905.69952 905.70813
940.0 0.001064 902.67151 902.67920
870.0 0.001149 899.64349 899.65021
932.0 0.001073 896.61548 896.62128
864.0 0.001157 893.58746 893.59229
912.0 0.001096 890.55945 890.56335
856.0 0.001168 887.53143 887.53436
834.0 0.001199 884.50342 884.50543
849.0 0.001178 881.47540 881.47650
852.0 0.001174 878.44739 878.44751
843.0 0.001186 875.41937 875.41858
835.0 0.001198 872.39136 872.38959
876.0 0.001142 869.36334 869.36066
826.0 0.001211 866.33527 866.33167
850.0 0.001176 863.30725 863.30273
808.0 0.001238 860.27924 860.27374
875.0 0.001143 857.25122 857.24481
825.0 0.001212 854.22321 854.21582
822.0 0.001217 851.19519 851.18689
784.0 0.001276 848.16718 848.15790
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118.0 0.00847 119.22427 129.22929
139.0 0.00719 119.19670 129.41101
124.0 0.00806 119.16914 129.67520
122.0 0.00820 119.14157 130.00940
138.0 0.00725 119.11400 130.40112
150.0 . . .
