#------------------------------------------------------------------------------
#$Date: 2024-08-09 04:47:06 +0300 (Fri, 09 Aug 2024) $
#$Revision: 294066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312571.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_2312571
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          '[Ni (C4 H3 O4)2 (H2 O1)4]'
_chemical_formula_moiety         'C8 H14 Ni1 O12'
_chemical_formula_sum            'C8 H14 Ni O12'
_chemical_formula_weight         360.886
_chemical_name_systematic
;
Tetraaquabis(3-carboxypropionato)nickel(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                108.423(3)
_cell_angle_beta                 104.583(3)
_cell_angle_gamma                92.929(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1780(2)
_cell_length_b                   7.3254(2)
_cell_length_c                   9.1449(4)
_cell_measurement_reflns_used    6529
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      37.3780
_cell_measurement_theta_min      2.4820
_cell_volume                     315.25(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 0.9715
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0212
_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            12425
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         37.59
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       prism
_exptl_crystal_F_000             186.545
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.3349
_refine_diff_density_min         -0.4254
_refine_ls_goodness_of_fit_ref   1.1641
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.1637
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0175P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                3136
_reflns_number_total             3240
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            dg3057sup1.cif
_cod_data_source_block           MNi
_cod_original_formula_sum        'C8 H14 Ni1 O12'
_cod_database_code               2312571
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
Ni Ni1 0.5 0.5 1.0 0.01662(3) Uani 1.000000
O O6 0.18605(10) 0.63275(7) 0.90276(6) 0.02259(8) Uani 1.000000
H H6A 0.192(3) 0.7620(19) 0.9783(16) 0.040(3) Uani 1.000000
H H6B 0.007(2) 0.5657(19) 0.8741(18) 0.044(3) Uani 1.000000
O O5 0.24723(10) 0.24694(7) 0.92421(6) 0.02416(9) Uani 1.000000
H H5B 0.279(3) 0.1544(17) 0.9798(17) 0.044(3) Uani 1.000000
H H5A 0.180(3) 0.172(2) 0.8174(16) 0.061(4) Uani 1.000000
O O1 0.64002(10) 0.44066(7) 0.79812(5) 0.02274(8) Uani 1.000000
O O4 0.31124(14) 0.02375(8) 0.12619(6) 0.03435(12) Uani 1.000000
O O2 0.29716(11) 0.22763(9) 0.62039(7) 0.03484(13) Uani 1.000000
O O3 0.15856(13) 0.04470(10) 0.33378(7) 0.03864(14) Uani 1.000000
C C1 0.52286(12) 0.32946(8) 0.65788(7) 0.01913(9) Uani 1.000000
C C4 0.33791(14) 0.09214(9) 0.27101(8) 0.02319(11) Uani 1.000000
C C2 0.66578(13) 0.32398(10) 0.53432(8) 0.02408(11) Uani 1.000000
H H2 0.860(2) 0.4182(18) 0.5854(16) 0.053(3) Uani 1.000000
C C3 0.58724(14) 0.22845(10) 0.37518(8) 0.02506(12) Uani 1.000000
H H3 0.722(3) 0.2522(18) 0.3082(15) 0.056(4) Uani 1.000000
H H3A 0.210(3) 0.128(2) 0.461(2) 0.048(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'
Ni 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.34081 1.11732
'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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 3 0.1679
0 10 -3 0.1826
-7 0 4 0.2898
7 0 -4 0.2612
1 1 -12 0.0777
0 -1 12 0.0115
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 Ni1 O6 2_667 . 180.0 ?
O5 Ni1 O6 2_667 . 89.56(2) ?
O5 Ni1 O6 . . 90.44(2) ?
O5 Ni1 O6 . 2_667 89.56(2) ?
O5 Ni1 O6 2_667 2_667 90.44(2) ?
O5 Ni1 O5 2_667 . 180.0 ?
O1 Ni1 O6 . 2_667 87.625(19) ?
O1 Ni1 O6 2_667 . 87.625(19) ?
O1 Ni1 O6 . . 92.375(19) ?
O1 Ni1 O6 2_667 2_667 92.375(19) ?
O1 Ni1 O5 2_667 2_667 96.572(19) ?
O1 Ni1 O5 . . 96.572(19) ?
O1 Ni1 O5 . 2_667 83.428(19) ?
O1 Ni1 O5 2_667 . 83.428(19) ?
O1 Ni1 O1 . 2_667 180.0 ?
H6A O6 Ni1 . . 109.5(8) ?
H6B O6 Ni1 . . 116.6(7) ?
H6B O6 H6A . . 107.4(11) ?
H5B O5 Ni1 . . 120.8(8) ?
H5A O5 Ni1 . . 122.7(10) ?
H5A O5 H5B . . 104.5(12) ?
C1 O1 Ni1 . 2_667 127.83(4) ?
H3A O2 C1 . . 111.5(6) ?
H3A O3 C4 . . 110.7(7) ?
O2 C1 O1 . . 123.15(6) ?
C2 C1 O1 . . 116.07(5) ?
C2 C1 O2 . . 120.78(6) ?
O3 C4 O4 . . 121.45(7) ?
C3 C4 O4 . . 118.34(6) ?
C3 C4 O3 . . 120.19(6) ?
H2 C2 C1 . . 112.3(6) ?
C3 C2 C1 . . 129.93(6) ?
C3 C2 H2 . . 117.8(6) ?
C2 C3 C4 . . 130.65(6) ?
H3 C3 C4 . . 112.6(7) ?
H3 C3 C2 . . 116.7(7) ?
O3 H3A O2 . . 174.7(14) ?
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
Ni1 O6 2_667 2.0879(5) ?
Ni1 O6 . 2.0879(5) ?
Ni1 O5 . 2.0281(5) ?
Ni1 O5 2_667 2.0281(5) ?
Ni1 O1 . 2.0789(5) ?
Ni1 O1 2_667 2.0789(5) ?
O6 H6A . 0.974(12) ?
O6 H6B . 0.960(12) ?
O5 H5B . 0.965(12) ?
O5 H5A . 0.921(12) ?
O1 C1 . 1.2545(7) ?
O4 C4 . 1.2270(8) ?
O2 C1 . 1.2599(8) ?
O2 H3A . 1.351(18) ?
O3 C4 . 1.2939(9) ?
O3 H3A . 1.083(17) ?
C1 C2 . 1.4905(8) ?
C4 C3 . 1.4897(10) ?
C2 H2 . 1.094(11) ?
C2 C3 . 1.3424(9) ?
C3 H3 . 1.079(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
Ni1 O1 C1 O2 2_667 . . . -3.12(6) ?
Ni1 O1 C1 O2 . . . . -3.12(6) ?
Ni1 O1 C1 C2 . . . . 176.55(5) ?
Ni1 O1 C1 C2 2_667 . . . 176.55(5) ?
O1 C1 C2 C3 . . . . -176.32(6) ?
O4 C4 C3 C2 . . . . 179.35(7) ?
O2 C1 C2 C3 . . . . 3.36(8) ?
O3 C4 C3 C2 . . . . -2.26(9) ?
C1 C2 C3 C4 . . . . -2.39(10) ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
Ni1 H5B 1
Ni1 H5A 1
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
1 0.0200

_cod_database_fobs_code 2312571
