Synthesis, crystal structure and Hirshfeld surface analysis of hexaaquanickel(II) bis(4-hydroxybenzoate) dihydrate
Ruzmetov, Abror; Ibragimov, Aziz; Ashurov, Jamshid; Boltaeva, Zebo; Ibragimov, Bakhtiyar; Usmanov, Sultan; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S205698902200531X

data_2244104
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 hexaaquanickel(II) bis(4-hydroxybenzoate) dihydrate
;
_journal_coeditor_code           YZ2020
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205698902200531X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni (H2 O)6] (C7 H5 O3)2, 2H2 O'
_chemical_formula_moiety         'H12 Ni O6 2+, 2(C7 H5 O3 -), 2(H2 O)'
_chemical_formula_sum            'C14 H26 Ni O14'
_chemical_formula_weight         477.06
_chemical_name_systematic
;
Hexaaquanickel(II) bis(4-hydroxybenzoate) dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0812(2)
_cell_length_b                   7.63258(17)
_cell_length_c                   23.7986(5)
_cell_measurement_reflns_used    4076
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4770
_cell_measurement_theta_min      3.7160
_cell_volume                     2012.84(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9865
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.577
_diffrn_reflns_theta_min         3.715
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0338
_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/[\s^2^(Fo^2^)+(0.0601P)^2^+0.4799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                1656
_reflns_number_total             1949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2020sup1.cif
_cod_data_source_block           I
_cod_database_code               2244104
_shelx_estimated_absorpt_t_min   0.685
_shelx_estimated_absorpt_t_max   0.749
_shelx_hkl_checksum              55422
_shelx_res_checksum              23546
_cod_database_fobs_code 2244104