Three novel topologically different metal‒organic frameworks built from 3-nitro-4-(pyridin-4-yl)benzoic acid
Qin, Tao; Zhang, Shunlin; Wang, Yixiong; Hou, Tianjiao; Zhu, Dunru; Jing, Su; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229618018211

data_2021444
_publ_section_title
;
 Three novel topologically different metal--organic frameworks built from
 3-nitro-4-(pyridin-4-yl)benzoic acid
;
_journal_coeditor_code           SK3712
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618018211
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Cd (C12 H7 N2 O4)2 (C3 H7 N O)], C3 H7 N O, C H4 O'
_chemical_formula_moiety         'C27 H21 Cd N5 O9'
_chemical_formula_sum            'C27 H21 Cd N5 O9'
_chemical_formula_weight         671.89
_chemical_name_systematic
;Poly[[(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)bis[\m~2~-3-nitro-4-(pyridin-4-yl)benzoato-\k^3^<i>O</i>,<i>O</i>':<i>N</i>]cadmium(II)] <i>N</i>,<i>N</i>-dimethylformamide monosolvate methanol
monosolvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 122.215(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.829(5)
_cell_length_b                   15.854(6)
_cell_length_c                   20.769(6)
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1109
_cell_measurement_theta_min      2.2624
_cell_volume                     3574(2)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37455
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.8794
_exptl_absorpt_correction_T_min  0.8631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6942
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+9.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                5765
_reflns_number_total             6942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3712sup1.cif
_cod_data_source_block           1845689
_cod_database_code               2021444
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.879
_shelx_hkl_checksum              2818
_shelx_res_checksum              3179
_shelx_fab_checksum              59346
_cod_database_fobs_code 2021444