#------------------------------------------------------------------------------
#$Date: 2024-08-09 04:47:06 +0300 (Fri, 09 Aug 2024) $
#$Revision: 294066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312572
loop_
_publ_author_name
'Pinto, Camila B.'
'Dos Santos, Leonardo H. R.'
'Rodrigues, Bernardo L.'
_publ_section_title
;
 Further evaluation of the shape of atomic Hirshfeld surfaces: M...H
 contacts and homoatomic bonds.
;
_journal_coeditor_code           DG3057
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624007125
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Zn (C4 H3 O4)2 (H2 O1)4]'
_chemical_formula_moiety         'C8 H14 O12 Zn1'
_chemical_formula_sum            'C8 H14 O12 Zn'
_chemical_formula_weight         367.588
_chemical_name_systematic
;
Tetraaquabis(3-carboxypropionato)zinc(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                108.753(3)
_cell_angle_beta                 104.626(3)
_cell_angle_gamma                93.202(3)
_cell_formula_units_Z            1
_cell_length_a                   5.2307(2)
_cell_length_b                   7.3259(3)
_cell_length_c                   9.2246(3)
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      37.4500
_cell_measurement_theta_min      2.4980
_cell_volume                     320.23(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
olex2.refine (Bourhis et al.,  2015)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9726
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Xcalibur Gemini ultra diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17325
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         37.68
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       prism
_exptl_crystal_F_000             188.514
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.288
_refine_diff_density_max         0.4461
_refine_diff_density_min         -0.3655
_refine_ls_extinction_coef       0.628(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.2217
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2217
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0196P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                3187
_reflns_number_total             3302
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            dg3057sup1.cif
_cod_data_source_block           MZn
_cod_original_formula_sum        'C8 H14 O12 Zn1'
_cod_database_code               2312572
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_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
Zn Zn1 0.5 0.5 0.0 0.02193(4) Uani 1.000000
O O6 0.18251(9) 0.63397(7) -0.09847(6) 0.02547(8) Uani 1.000000
H H6A 0.191(3) 0.7619(18) -0.0165(17) 0.049(4) Uani 1.000000
H H6B 0.001(2) 0.5620(18) -0.1302(17) 0.044(3) Uani 1.000000
O O5 0.74923(10) 0.75863(7) 0.07715(6) 0.02844(9) Uani 1.000000
H H5A 0.823(3) 0.8336(19) 0.1831(14) 0.062(4) Uani 1.000000
H H5B 0.728(3) 0.8482(17) 0.0199(17) 0.051(4) Uani 1.000000
O O1 0.35599(10) 0.55970(7) 0.20517(5) 0.02616(9) Uani 1.000000
O O3 0.84172(12) 0.95479(10) 0.66665(7) 0.04056(14) Uani 1.000000
O O2 0.70036(11) 0.77103(9) 0.38193(6) 0.03762(13) Uani 1.000000
O O4 0.69638(14) 0.97497(8) 0.87429(6) 0.03701(12) Uani 1.000000
C C1 0.47400(11) 0.67068(8) 0.34469(7) 0.02121(9) Uani 1.000000
C C2 0.33349(13) 0.67803(10) 0.46803(8) 0.02628(11) Uani 1.000000
H H2 0.134(2) 0.5830(19) 0.4135(14) 0.053(3) Uani 1.000000
C C4 0.66585(13) 0.90784(9) 0.72976(7) 0.02470(11) Uani 1.000000
C C3 0.41470(13) 0.77346(9) 0.62642(8) 0.02670(11) Uani 1.000000
H H3 0.276(3) 0.7561(19) 0.6945(14) 0.059(4) Uani 1.000000
H H3A 0.787(3) 0.874(2) 0.537(2) 0.041(4) Uani 1.000000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00313 0.00162
'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
H 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.00000 0.00000
'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
O 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.01085 0.00610
'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
Zn 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.29151 1.43825
'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 10 0.2191
-5 1 11 0.2683
0 -9 -3 0.2823
2 9 -1 0.3465
-3 -9 3 0.2269
5 -8 -2 0.2851
5 7 -8 0.1448
-4 3 -9 0.2587
-5 5 -6 0.1788
-5 7 -3 0.2617
-5 -7 8 0.1434
5 -6 6 0.1663
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 Zn1 O6 2_665 . 180.0 ?
O5 Zn1 O6 2_665 . 91.03(2) ?
O5 Zn1 O6 . . 88.97(2) ?
O5 Zn1 O6 . 2_665 91.03(2) ?
O5 Zn1 O6 2_665 2_665 88.97(2) ?
O5 Zn1 O5 2_665 . 180.0 ?
O1 Zn1 O6 2_665 2_665 87.552(19) ?
O1 Zn1 O6 . . 87.552(19) ?
O1 Zn1 O6 2_665 . 92.448(19) ?
O1 Zn1 O6 . 2_665 92.448(19) ?
O1 Zn1 O5 . 2_665 83.44(2) ?
O1 Zn1 O5 2_665 . 83.44(2) ?
O1 Zn1 O5 2_665 2_665 96.56(2) ?
O1 Zn1 O5 . . 96.56(2) ?
O1 Zn1 O1 2_665 . 180.0 ?
H6A O6 Zn1 . . 106.7(8) ?
H6B O6 Zn1 . . 116.2(8) ?
H6B O6 H6A . . 108.5(11) ?
H5A O5 Zn1 . 2_665 123.8(10) ?
H5B O5 Zn1 . 2_665 122.4(8) ?
H5B O5 H5A . . 106.0(11) ?
C1 O1 Zn1 . . 127.25(4) ?
H3A O3 C4 . . 111.6(7) ?
H3A O2 C1 . . 112.0(6) ?
O2 C1 O1 . . 122.90(6) ?
C2 C1 O1 . . 116.30(5) ?
C2 C1 O2 . . 120.79(6) ?
H2 C2 C1 . . 111.1(6) ?
C3 C2 C1 . . 129.88(6) ?
C3 C2 H2 . . 119.0(6) ?
O4 C4 O3 . . 121.58(6) ?
C3 C4 O3 . . 120.14(6) ?
C3 C4 O4 . . 118.26(6) ?
C4 C3 C2 . . 130.55(6) ?
H3 C3 C2 . . 117.1(7) ?
H3 C3 C4 . . 112.4(7) ?
O2 H3A O3 . . 174.8(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O6 2_665 2.1307(5) ?
Zn1 O6 . 2.1307(5) ?
Zn1 O5 . 2.0456(5) ?
Zn1 O5 2_665 2.0456(5) ?
Zn1 O1 . 2.1366(5) ?
Zn1 O1 2_665 2.1366(5) ?
O6 H6A . 0.986(12) ?
O6 H6B . 0.983(12) ?
O5 H5A . 0.920(11) ?
O5 H5B . 0.961(13) ?
O1 C1 . 1.2524(7) ?
O3 C4 . 1.2913(9) ?
O3 H3A . 1.103(16) ?
O2 C1 . 1.2630(8) ?
O2 H3A . 1.327(16) ?
O4 C4 . 1.2277(8) ?
C1 C2 . 1.4916(9) ?
C2 H2 . 1.120(11) ?
C2 C3 . 1.3419(9) ?
C4 C3 . 1.4911(9) ?
C3 H3 . 1.098(12) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 O1 C1 O2 . . . . 2.60(6) ?
Zn1 O1 C1 O2 2_665 . . . 2.60(6) ?
Zn1 O1 C1 C2 2_665 . . . -176.87(5) ?
Zn1 O1 C1 C2 . . . . -176.87(5) ?
O1 C1 C2 C3 . . . . 176.00(6) ?
O3 C4 C3 C2 . . . . 3.12(9) ?
O2 C1 C2 C3 . . . . -3.48(8) ?
O4 C4 C3 C2 . . . . -178.57(6) ?
C1 C2 C3 C4 . . . . 2.38(10) ?

_cod_database_fobs_code 2312572
