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#$Date: 2025-07-01 13:56:09 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1152 $
#$URL: svn://crystallography.net/testcod/cif/7/70/00/7700031.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_7700031
loop_
_publ_author_name
'Vallejo, J.'
'Salcedo, I. R.'
'Colodrero, R. M. P.'
'Cabeza, A.'
'Świtlicka, A.'
'Cano, J.'
'Viciano-Chumillas, M.'
_publ_section_title
;
 Zinc(ii), cobalt(ii) and manganese(ii) networks with phosphoserine
 ligand: synthesis, crystal structures and magnetic and proton
 conductivity properties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              16570
_journal_page_last               16579
_journal_paper_doi               10.1039/C7DT03474A
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C3 H6 N O6 P Zn'
_chemical_formula_sum            'C3 H6 N O6 P Zn'
_chemical_formula_weight         248.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1818(6)
_cell_length_b                   7.6909(9)
_cell_length_c                   17.7166(15)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.6750
_cell_measurement_theta_min      4.3380
_cell_volume                     706.05(13)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2462
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         3.508
_exptl_absorpt_coefficient_mu    3.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.22692
_exptl_crystal_size_mid          0.05909
_exptl_crystal_size_min          0.04843
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 403 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                1132
_reflns_number_total             1248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03474a2.cif
_cod_data_source_block           vv55a
_cod_database_code               7700031
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.31587(14) 1.01979(9) 0.32768(4) 0.0140(2) Uani 1 1 d . . . . .
P1 P 0.1857(4) 0.8259(2) 0.27506(8) 0.0111(4) Uani 1 1 d . . . . .
O1 O 0.2897(9) 0.5082(7) 0.5664(2) 0.0282(12) Uani 1 1 d . . . . .
O2 O -0.0563(11) 0.3857(7) 0.5148(3) 0.0305(14) Uani 1 1 d . . . . .
O3 O 0.2606(9) 0.6600(5) 0.3256(2) 0.0192(11) Uani 1 1 d . . . . .
O4 O -0.1017(9) 0.8512(6) 0.2775(2) 0.0184(11) Uani 1 1 d . . . . .
O5 O 0.2758(8) 0.7699(5) 0.1970(2) 0.0131(11) Uani 1 1 d . . . . .
O6 O 0.3270(8) 0.9815(5) 0.3068(2) 0.0177(10) Uani 1 1 d . . . . .
N1 N 0.2045(12) 0.3308(6) 0.3853(3) 0.0187(13) Uani 1 1 d . . . . .
H1A H 0.2771 0.3426 0.3401 0.022 Uiso 1 1 calc R U . . .
H1B H 0.0337 0.3271 0.3803 0.022 Uiso 1 1 calc R U . . .
H1C H 0.2593 0.2327 0.4066 0.022 Uiso 1 1 calc R U . . .
C1 C 0.1585(15) 0.4512(8) 0.5121(3) 0.0155(15) Uani 1 1 d . . . . .
C2 C 0.2765(12) 0.4802(9) 0.4335(3) 0.0163(15) Uani 1 1 d . . . . .
H2 H 0.4648 0.4883 0.4374 0.020 Uiso 1 1 calc R U . . .
C3 C 0.1682(18) 0.6473(8) 0.4007(3) 0.0242(17) Uani 1 1 d . . . . .
H3A H -0.0190 0.6444 0.4012 0.029 Uiso 1 1 calc R U . . .
H3B H 0.2253 0.7465 0.4301 0.029 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
O6 Zn1 O4 111.42(19) 1_455 . ?
O6 Zn1 O1 115.96(19) 1_455 3_466 ?
O4 Zn1 O1 101.9(2) . 3_466 ?
O6 Zn1 O5 102.00(18) 1_455 4 ?
O4 Zn1 O5 119.42(18) . 4 ?
O1 Zn1 O5 106.7(2) 3_466 4 ?
O4 P1 O6 111.5(3) . . ?
O4 P1 O5 111.5(3) . . ?
O6 P1 O5 114.4(2) . . ?
O4 P1 O3 109.1(3) . . ?
O6 P1 O3 107.8(2) . . ?
O5 P1 O3 102.0(2) . . ?
C1 O1 Zn1 122.8(4) . 3_566 ?
C3 O3 P1 119.7(4) . . ?
P1 O4 Zn1 132.2(3) . . ?
P1 O5 Zn1 120.5(2) . 4_545 ?
P1 O6 Zn1 131.6(3) . 1_655 ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O2 C1 O1 127.3(6) . . ?
O2 C1 C2 117.2(6) . . ?
O1 C1 C2 115.3(6) . . ?
N1 C2 C3 110.1(5) . . ?
N1 C2 C1 108.0(5) . . ?
C3 C2 C1 108.8(5) . . ?
N1 C2 H2 110.0 . . ?
C3 C2 H2 110.0 . . ?
C1 C2 H2 110.0 . . ?
O3 C3 C2 107.0(5) . . ?
O3 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
O3 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 1.910(4) 1_455 ?
Zn1 O4 1.924(4) . ?
Zn1 O1 1.966(4) 3_466 ?
Zn1 O5 1.983(4) 4 ?
P1 O4 1.503(5) . ?
P1 O6 1.512(4) . ?
P1 O5 1.522(4) . ?
P1 O3 1.607(4) . ?
O1 C1 1.258(7) . ?
O1 Zn1 1.966(4) 3_566 ?
O2 C1 1.222(9) . ?
O3 C3 1.418(7) . ?
O5 Zn1 1.983(4) 4_545 ?
O6 Zn1 1.910(4) 1_655 ?
N1 C2 1.479(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.537(8) . ?
C2 C3 1.518(9) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
