Diverse coordination polymers from a new bent dipyridyl type ligand 3,6-di(pyridin-4-yl)-9H-carbazole
Tian, Xiao-Yun; Zhou, Hao-Long; Fang, Xin; Mo, Zong-Wen; Xu, Yantong; Zhou, Dong-Dong; Zhang, Jie-Peng; CrystEngComm  (2017) –; doi:10.1039/C7CE01483J

data_7229214
_publ_section_title
;
 Diverse coordination polymers from a new bent dipyridyl type ligand
 3,6-di(pyridin-4-yl)-9H-carbazole
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01483J
_journal_year                    2017
_chemical_formula_sum            'C88 H60 Cl8 N12 O1.44 Zn4'
_chemical_formula_weight         1853.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-10 deposited with the CCDC.
2017-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5190(3)
_cell_length_b                   25.5918(5)
_cell_length_c                   17.2622(3)
_cell_measurement_reflns_used    19720
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.5210
_cell_measurement_theta_min      2.5550
_cell_volume                     8181.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32638
_diffrn_reflns_theta_full        77.80
_diffrn_reflns_theta_max         77.80
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    4.183
_exptl_absorpt_correction_T_max  0.6798
_exptl_absorpt_correction_T_min  0.4884
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3758
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.054
_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     266
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+10.7257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                4121
_reflns_number_total             4320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01483j2.cif
_cod_data_source_block           2
_cod_original_cell_volume        8181.1(3)
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               7229214