Seven Coordination Polymers Derived from Semirigid Tetracarboxylic Acids and N-Donor Ligands: Topological Structures, Unusual Magnetic Properties, and Photoluminescences
Si, Chang-Dai; Hu, Dong-Cheng; Fan, Yan; Wu, Yu; Yao, Xiao-Qiang; Yang, Yun-Xia; Liu, Jia-Cheng; Crystal Growth & Design 15 (2015) 2419–; doi:10.1021/acs.cgd.5b00205

data_4512885
_publ_section_title
;
 Seven Coordination Polymers Derived from Semirigid Tetracarboxylic Acids
 and N-Donor Ligands: Topological Structures, Unusual Magnetic Properties,
 and Photoluminescences
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2419
_journal_paper_doi               10.1021/acs.cgd.5b00205
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C31 H29 N3 Ni1.5 O14'
_chemical_formula_weight         755.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 91.094(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.359(2)
_cell_length_b                   7.7625(2)
_cell_length_c                   22.3426(7)
_cell_measurement_reflns_used    5948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1830
_cell_measurement_theta_min      3.5640
_cell_volume                     6478.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14643
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67379
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2100
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+9.3862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                5367
_reflns_number_total             6380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00205_si_001.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4512880--4512886.cif.'
_cod_original_cell_volume        6478.3(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C31 H29 N3 Ni1.50 O14'
_cod_database_code               4512885