Syntheses, structures and luminescence properties of five coordination polymers based on designed 2,7-bis(4-benzoic acid)-N-(4-benzoic acid) carbazole
Chen, Dong-Hui; Lin, Ling; Sheng, Tianlu; Wen, Yuehong; Hu, Shengmin; Fu, Ruibiao; Zhuo, Chao; Li, Haoran; Wu, Xintao; CrystEngComm  (2017) –; doi:10.1039/C7CE00361G

data_7227965
_publ_section_title
;
 Syntheses, structures and luminescence properties of five coordination
 polymers based on designed 2,7-bis(4-benzoic acid)-N-(4-benzoic acid)
 carbazole
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00361G
_journal_year                    2017
_chemical_formula_sum            'C91 H94 N8 O19 Zn3'
_chemical_formula_weight         1799.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.169(2)
_cell_angle_beta                 104.186(3)
_cell_angle_gamma                101.157(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8042(4)
_cell_length_b                   16.9788(4)
_cell_length_c                   17.5636(6)
_cell_measurement_reflns_used    11747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4320
_cell_measurement_theta_min      3.4550
_cell_volume                     4098.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29395
_diffrn_reflns_theta_full        74.66
_diffrn_reflns_theta_max         74.66
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         30025
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81624
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         2.157
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         16234
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+17.9645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                12752
_reflns_number_total             16234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00361g2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227965