New 3-D coordination polymers based on semi-rigid V-shape tetracarboxylates
Huang, Jing-Jing; Xu, Wei; Wang, Yan-Ning; Yu, Jie-Hui; Zhang, Ping; Xu, Ji-Qing; Journal of Solid State Chemistry 226 (2015) 206–214; doi:10.1016/j.jssc.2015.02.028

data_1561981
_publ_section_title
;
 New 3-D coordination polymers based on semi-rigid V-shape
 tetracarboxylates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              206
_journal_page_last               214
_journal_paper_doi               10.1016/j.jssc.2015.02.028
_journal_volume                  226
_journal_year                    2015
_chemical_formula_sum            'C28 H22 N2 Ni O10'
_chemical_formula_weight         605.19
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.969(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.190(2)
_cell_length_b                   11.8942(13)
_cell_length_c                   8.6837(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2474.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6819
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.818
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.093
_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     187
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+11.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                1786
_reflns_number_total             2182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-226-206.CIF
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1561981