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_2021446
_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          '[Ni (C12 H7 N2 O4)2 (H2 O)2], 2C4 H9 N O'
_chemical_formula_moiety         'C24 H18 N4 Ni O10, 2(C4 H9 N O)'
_chemical_formula_sum            'C32 H36 N6 Ni O12'
_chemical_formula_weight         755.38
_chemical_name_systematic
;<i>catena</i>-Poly[[[diaquanickel(II)]-bis[\m~2~-3-nitro-4-(pyridin-4-yl)benzoato-\k^2^<i>O</i>:<i>N</i>]] <i>N</i>,<i>N</i>-dimethylacetamide
disolvate]
;
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.341(9)
_cell_angle_beta                 93.604(9)
_cell_angle_gamma                117.018(6)
_cell_formula_units_Z            2
_cell_length_a                   11.866(7)
_cell_length_b                   12.259(7)
_cell_length_c                   14.248(14)
_cell_measurement_reflns_used    4686
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.0515
_cell_measurement_theta_min      2.2571
_cell_volume                     1807(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0242
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12864
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.460
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         6294
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0739P)^2^+0.9830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                5054
_reflns_number_total             6294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3712sup1.cif
_cod_data_source_block           1845690
_cod_database_code               2021446
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.931
_shelx_hkl_checksum              52650
_shelx_res_checksum              3144
_cod_database_fobs_code 2021446