Structural diversity and fluorescence properties of three 2-sulfoterephthalate CdII/ZnII coordination polymers employing 1,4-bisbenzimidazole
Ren, Yixia; Chai, Hongmei; Tang, Long; Hou, Xiangyang; Wang, Jijiang; Journal of Solid State Chemistry 234 (2016) 103–109; doi:10.1016/j.jssc.2015.12.001

data_1561617
_publ_section_title
;
 Structural diversity and fluorescence properties of three
 2-sulfoterephthalate CdII/ZnII coordination polymers employing
 1,4-bisbenzimidazole
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              103
_journal_page_last               109
_journal_paper_doi               10.1016/j.jssc.2015.12.001
_journal_volume                  234
_journal_year                    2016
_chemical_formula_sum            'C20 H19 Cd1.5 N4 O10 S'
_chemical_formula_weight         676.05
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A e a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.373(2)
_cell_length_b                   38.220(5)
_cell_length_c                   9.0099(12)
_cell_measurement_temperature    296(2)
_cell_volume                     4949.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens R3m'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.446
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0318P)^2^+2.7391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                3955
_reflns_number_total             4177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-234-103.cif
_cod_data_source_block           2
_cod_original_cell_volume        4949.3(12)
_cod_original_sg_symbol_H-M      Aba2
_cod_original_formula_sum        'C20 H19 Cd1.50 N4 O10 S'
_cod_database_code               1561617