Crystal structure and Hirshfeld surface analysis of poly[tris(μ~4~-benzene-1,4-dicarboxylato)tetrakis(dimethylformamide)trinickel(II)]: a two-dimensional coordination network
Ajpi, Cesario; Suescun, Leopoldo; Leiva, Naviana; Lundblad, Anders; Lindbergh, Göran; Cabrera, Saul; Acta Crystallographica Section E 75 (2019) 1839–1843; doi:10.1107/S2056989019014658

data_2243180
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 poly[tris(\m~4~-benzene-1,4-dicarboxylato)tetrakis(dimethylformamide)trinickel(II)]:
 a two-dimensional coordination network
;
_journal_coeditor_code           EX2025
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1839
_journal_page_last               1843
_journal_paper_doi               10.1107/S2056989019014658
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ni3 (C8 H4 O4)3 (C3 H7 N O)4]'
_chemical_formula_moiety         '(Ni 2+)3, (C8 H4 O4 2-)3, (C3 H7 N O)4'
_chemical_formula_sum            'C36 H40 N4 Ni3 O16'
_chemical_formula_weight         960.85
_chemical_name_systematic
Poly[tris(\m~4~-benzene-1,4-dicarboxylato)tetrakis(dimethylformamide)trinickel(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.230(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0309(16)
_cell_length_b                   9.6335(11)
_cell_length_c                   16.5804(19)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.355
_cell_measurement_theta_min      3.591
_cell_volume                     2116.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury  (Macrae <i>et al.</i>, 2008) and <i>VESTA</i>
(Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '/j and /w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.503
_diffrn_reflns_theta_min         3.591
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause, <i>et al.</i>, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0499P)^2^+0.8233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3539
_reflns_number_total             4170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2025sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243180
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.840
_shelx_hkl_checksum              72031
_shelx_res_checksum              54472
_cod_database_fobs_code 2243180