Syntheses, structures, and properties of Co(II)/Zn(II) mixed-ligand coordination polymers based on 4-[(3,5-dinitrobenzoyl)amino]benzoic acid and 1,4-bis(1-imidazolyl) benzene
Yin, Fei; Chen, Jing; Liang, Yongfeng; Zou, Yang; Yinzhi, Jiang; Xie, Jingli; Journal of Solid State Chemistry 225 (2015) 310–314; doi:10.1016/j.jssc.2014.12.022

data_1562043
_publ_section_title
;
 Syntheses, structures, and properties of Co(II)/Zn(II) mixed-ligand
 coordination polymers based on 4-[(3,5-dinitrobenzoyl)amino]benzoic acid
 and 1,4-bis(1-imidazolyl) benzene
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              310
_journal_page_last               314
_journal_paper_doi               10.1016/j.jssc.2014.12.022
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'C40 H26 N10 O14 Zn'
_chemical_formula_sum            'C40 H26 N10 O14 Zn'
_chemical_formula_weight         936.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.397(2)
_cell_length_b                   17.812(5)
_cell_length_c                   31.257(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.63
_cell_volume                     4662(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'Bruker SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'XP in SHELXTL and DIAMOND(Brandenburg,2000)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Eos diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1519
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19529
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_correction_T_min  0.9155
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0036(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9154
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.2009
_refine_ls_R_factor_gt           0.1317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3560
_refine_ls_wR_factor_ref         0.3936
_reflns_number_gt                4292
_reflns_number_total             9154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-2225-310.cif
_cod_data_source_block           lc1402s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1562043