Nickel(II) cluster-based mixed-cation coordination polymer synthesized from 2-mercaptobenzoic acid and its application
Zhu, Jingyan; Yan, Shan; Xiao, Hongping; Jiang, Jun; Li, Xinhua; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619007368

data_2021660
_publ_section_title
;
 Nickel(II) cluster-based mixed-cation coordination polymer synthesized
 from 2-mercaptobenzoic acid and its application
;
_journal_coeditor_code           YP3179
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619007368
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ni8 Na Cl2 (O H)3 (C7 H4 O2 S)6]'
_chemical_formula_sum            'C42 H27 Cl2 Na Ni8 O15 S6'
_chemical_formula_weight         1527.56
_chemical_name_systematic
Poly[hexakis[\m~4~-(2-carboxylatophenyl)sulfanido]di-\m~3~-chlorido-tri-\m~2~-hydroxido-octanickel(II)sodium(I)]
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.2027(7)
_cell_length_b                   13.2027(7)
_cell_length_c                   18.3116(12)
_cell_measurement_reflns_used    7580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1982
_cell_measurement_theta_min      2.8501
_cell_volume                     2764.3(3)
_computing_cell_refinement
;
APEX3 (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
APEX3 (Bruker, 2014)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXIII area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19761
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.100
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;(SADABS; Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.972
_refine_diff_density_min         -2.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1679
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0683
_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^)+(0.1205P)^2^+36.4479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                1442
_reflns_number_total             1679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3179sup1.cif
_cod_data_source_block           I
_cod_database_code               2021660
_shelx_hkl_checksum              51060
_shelx_res_checksum              69575
_shelx_fab_checksum              12439
_cod_database_fobs_code 2021660