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_2021445
_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
'[Cd2 (C12 H7 N2 O4)3 (C2 H3 O2)], 2C4 H9 N O, H2 O'
_chemical_formula_moiety         'C38 H24 Cd2 N6 O14'
_chemical_formula_sum            'C38 H24 Cd2 N6 O14'
_chemical_formula_weight         1013.43
_chemical_name_systematic
'Poly[[(\m~2~-acetato-\k^2^<i>O</i>:<i>O</i>')[\m~3~-3-nitro-4-(pyridin-4-yl)benzoato-\k^3^<i>O</i>:<i>O</i>':<i>N</i>]bis[\m~3~-3-nitro-4-(pyridin-4-yl)benzoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>':<i>N</i>]dicadmium(II)] <i>N</i>,<i>N</i>-dimethylacetamide disolvate monohydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                86.840(6)
_cell_angle_beta                 89.264(6)
_cell_angle_gamma                78.826(6)
_cell_formula_units_Z            2
_cell_length_a                   8.342(4)
_cell_length_b                   13.903(6)
_cell_length_c                   23.568(10)
_cell_measurement_reflns_used    3383
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.8091
_cell_measurement_theta_min      2.3474
_cell_volume                     2677(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      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19339
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         0.865
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.8155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.467
_refine_diff_density_min         -1.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9673
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0899P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                5864
_reflns_number_total             9673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3712sup1.cif
_cod_data_source_block           1831564
_cod_original_cell_volume        2678(2)
_cod_database_code               2021445
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.920
_shelx_hkl_checksum              47310
_shelx_res_checksum              42704
_shelx_fab_checksum              90612
_cod_database_fobs_code 2021445