Crystal structure and fluorescence properties of <i>catena</i>)-poly[[(2,2'-bi-1<i>H</i>-imidazole-κ^2^<i>N</i>,<i>N</i>')cadmium]di-μ-chlorido]
Liu, Yang; Liu, Hai-Hui; Acta Crystallographica Section E 72 (2016) 1421–1424; doi:10.1107/S2056989016013736

data_2241842
_publ_section_title
;
 Crystal structure and fluorescence properties of
 <i>catena</i>)-poly[[(2,2'-bi-1<i>H</i>-imidazole-\k^2^<i>N</i>,<i>N</i>')cadmium]di-\m-chlorido]
;
_journal_coeditor_code           WM5319
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1421
_journal_page_last               1424
_journal_paper_doi               10.1107/S2056989016013736
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd Cl2 (C6 H6 N4)]'
_chemical_formula_moiety         'C6 H6 Cd Cl2 N4'
_chemical_formula_sum            'C6 H6 Cd Cl2 N4'
_chemical_formula_weight         317.45
_chemical_name_systematic
<i>catena</i>)-Poly[[(2,2'-bi-1<i>H</i>-imidazole-\k^2^<i>N</i>,<i>N</i>')cadmium]di-\m-chlorido]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.900(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.977(5)
_cell_length_b                   8.777(3)
_cell_length_c                   7.160(3)
_cell_measurement_reflns_used    3238
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.70
_cell_volume                     932.3(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5643
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  0.6412
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.615
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.4551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                1997
_reflns_number_total             2229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5319sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241842
_cod_database_fobs_code 2241842