Reactant ratio-modulated entangled Cd(ii) coordination polymers based on rigid tripodal imidazole ligand and tetrabromoterephthalic acid: interpenetration, interdigitation and self-penetration
Wang, Lei; Yan, Zhi-Hao; Xiao, Zhenyu; Guo, Dong; Wang, Wenqiang; Yang, Yu; CrystEngComm 15 (2013) 5552–; doi:10.1039/c3ce40273h

data_7215144
_publ_section_title
;
 Reactant ratio-modulated entangled Cd(ii) coordination polymers based on
 rigid tripodal imidazole ligand and tetrabromoterephthalic acid:
 interpenetration, interdigitation and self-penetration
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5552
_journal_paper_doi               10.1039/c3ce40273h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C23 H14 Br4 Cd N6 O5'
_chemical_formula_weight         886.44
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.789(2)
_cell_angle_beta                 108.826(2)
_cell_angle_gamma                110.710(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7437(14)
_cell_length_b                   11.9023(15)
_cell_length_c                   12.0615(16)
_cell_measurement_temperature    298(2)
_cell_volume                     1351.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6503
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    6.769
_exptl_absorpt_correction_T_max  0.6135
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0483
_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^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                3723
_reflns_number_total             4686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40273h.cif
_cod_data_source_block           p1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7215144