#------------------------------------------------------------------------------
#$Date: 2025-07-01 15:58:52 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1331 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300020.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_4300020
loop_
_publ_author_name
'Colodrero, Rosario M. P.'
'Cabeza, Aurelio'
'Olivera-Pastor, Pascual'
'Choquesillo-Lazarte, Duane'
'Garcia-Ruiz, Juan M.'
'Turner, Adele'
'Ilia, Gheorghe'
'Maranescu, Bianca'
'Papathanasiou, Konstantinos E.'
'Hix, Gary B.'
'Demadis, Konstantinos D.'
'Aranda, Miguel A. G.'
_publ_section_title
;
 Divalent Metal Vinylphosphonate Layered Materials: Compositional
 Variability, Structural Peculiarities, Dehydration Behavior, and
 Photoluminescent Properties
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11202
_journal_page_last               11211
_journal_paper_doi               10.1021/ic201760w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C2 H5 Ni O4 P'
_chemical_formula_weight         182.69
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n 21'
_audit_creation_date             2008-05-09T22:27
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
; 2008-05-09T22:27  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            2
_cell_length_a                   5.59305(11)
_cell_length_b                   9.80728(19)
_cell_length_c                   4.74367(13)
_cell_volume                     260.203(10)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0

 No correction is applied.

;
_pd_block_id                     2008-05-09T22:27|MV4_TASC_R4_PMN21|au|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; ?

;
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        109.98441
_pd_meas_2theta_range_min        16.0084
_pd_phase_name                   Ni(O3PCH=CH2)H2O
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        109.89615
_pd_proc_2theta_range_min        15.92015
_pd_proc_info_datetime           2008-05-09T22:27:18
_pd_proc_info_excluded_regions
; ?

;
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 10 terms.

 Linear interpolation

      1:   -73.0196     2:    15.7338     3:   -201.121     4:   -211.213    

      5:   -173.183     6:    60.8806     7:   -35.9872     8:   -24.4511    

      9:   -34.2597    10:   -18.7618    

;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;

 CW Profile function number 4 with  18 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.

 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.

 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =   39.734

 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(ptec) =     0.00

 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00

 #10(S/L) =   0.0200 #11(H/L) =   0.0200 #12(eta) =   0.8901

 #13(S400 ) =  7.1E-02 #14(S040 ) =  7.9E-02 #15(S004 ) =  1.4E-01

 #16(S220 ) =  2.2E-01 #17(S202 ) =  8.1E-01 #18(S022 ) =  6.9E-01

 Peak tails are ignored  where the intensity is below 0.0050 times the peak

   Aniso. broadening axis   0.0   0.0   1.0

;
_pd_proc_ls_prof_R_factor        0.0483
_pd_proc_ls_prof_wR_expected     0.0192
_pd_proc_ls_prof_wR_factor       0.0654
_pd_spec_mounting
; ?

;
_refine_ls_goodness_of_fit_all   0.35
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_restraints     10
_refine_ls_R_Fsqd_factor         0.08570
_refine_ls_shift/su_max          0.20
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.944
_reflns_d_resolution_low         4.904
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             205
_cod_data_source_file            ic201760w_si_002.cif
_cod_data_source_block           Ni(O3PCH=CH2)H2O_PMN21_publ
_cod_original_cell_volume        260.203(14)
_cod_original_formula_sum        'H5 C2 Ni O4 P'
_cod_database_code               4300020
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z
3 +x+1/2,-y,+z+1/2
4 -x+1/2,-y,+z+1/2
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
Ni Ni 0.5 0.01872(13) 0.1945(5) 1.0 Uiso 0.0468(5) 2
P P 0.5 -0.16442(18) 0.7777(5) 1.0 Uiso 0.0468(5) 2
O O1 0.27722(19) -0.09885(26) 0.9129(7) 1.0 Uiso 0.0490(9) 4
O O2 0.5 -0.1494(4) 0.4565(5) 1.0 Uiso 0.0490(9) 2
C C1 0.5 -0.34333(25) 0.8700(8) 1.0 Uiso 0.0490(9) 2
C C2 0.5 -0.43992(29) 0.6762(13) 1.0 Uiso 0.0490(9) 2
O O3 0.5 0.1863(5) -0.1132(15) 1.0 Uiso 0.0490(9) 2
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
Ni 2.0 0.000 0.000 12.8376 3.87850 7.29200 0.25650 4.44380 12.1763 2.38000
66.3421 1.03410 International_Tables_Vol_C
P 2.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
O 8.0 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 4.0 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 Ni O1 70.46(8) 1_554 . 2_654 N
O1 Ni O1 164.98(10) 1_554 . 3_554 N
O1 Ni O1 94.70(7) 1_554 . 4_554 N
O1 Ni O2 86.90(7) 1_554 . 1_555 N
O1 Ni O3 89.35(18) 1_554 . 1_555 N
O1 Ni O1 94.70(7) 2_654 . 3_554 N
O1 Ni O1 164.98(10) 2_654 . 4_554 N
O1 Ni O2 86.90(7) 2_654 . 1_555 N
O1 Ni O3 89.35(18) 2_654 . 1_555 N
O1 Ni O1 100.02(16) 3_554 . 4_554 N
O1 Ni O2 90.10(12) 3_554 . 1_555 N
O1 Ni O3 92.84(14) 3_554 . 1_555 N
O1 Ni O2 90.10(12) 4_554 . 1_555 N
O1 Ni O3 92.84(14) 4_554 . 1_555 N
O2 Ni O3 175.41(23) 1_555 . 1_555 N
O1 P O1 107.81(15) 1_555 . 2_655 N
O1 P O2 111.96(10) 1_555 . 1_555 N
O1 P C1 107.69(11) 1_555 . 1_555 N
O1 P O2 111.96(10) 2_655 . 1_555 N
O1 P C1 107.69(11) 2_655 . 1_555 N
O2 P C1 109.54(14) 1_555 . 1_555 N
Ni O1 Ni 123.46(11) 1_556 . 3_455 N
Ni O1 P 90.79(9) 1_556 . 1_555 N
Ni O1 P 124.61(15) 3_455 . 1_555 N
Ni O2 P 132.54(25) 1_555 . 1_555 N
P C1 C2 121.84(23) 1_555 . 1_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
Ni P 2.6712(25) . 1_554 N
Ni O1 2.1601(23) . 1_554 N
Ni O1 2.1601(23) . 2_654 N
Ni O1 2.0237(25) . 3_554 N
Ni O1 2.0237(25) . 4_554 N
Ni O2 2.065(4) . 1_555 N
Ni O3 2.198(7) . 1_555 N
P Ni 2.6712(25) . 1_556 N
P O1 1.5420(11) . 1_555 N
P O1 1.5420(11) . 2_655 N
P O2 1.5306(18) . 1_555 N
P C1 1.8084(18) . 1_555 N
O1 Ni 2.1601(23) . 1_556 N
O1 Ni 2.0237(25) . 3_455 N
O1 P 1.5420(11) . 1_555 N
O2 Ni 2.065(4) . 1_555 N
O2 P 1.5306(18) . 1_555 N
C1 P 1.8084(18) . 1_555 N
C1 C2 1.3201(21) . 1_555 N
C2 C1 1.3201(21) . 1_555 N
O3 Ni 2.198(7) . 1_555 N
