A Series of Single, Double, and Triple Me2biim-Bridged Dinuclear, Trinuclear, and Polymeric Complexes: Syntheses, Crystal Structures, and Luminescent Properties
Ruili Sang; Li Xu; Inorganic Chemistry 44 (2005) 3731–3737; doi:10.1021/ic048280x

data_1100977
_publ_section_title
;

A Series of Single, Double, and Triple Me2biim-Bridged Dinuclear,

Trinuclear, and Polymeric Complexes: Syntheses, Crystal Structures, and

Luminescent Properties

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3731
_journal_page_last               3737
_journal_paper_doi               10.1021/ic048280x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C8 H10 Br2 Cd N4 O0'
_chemical_formula_weight         434.42
_chemical_name_common            '[CdBr2(N,N'-dimethylbiimidazole)]n'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.503(5)
_cell_length_b                   4.8598(9)
_cell_length_c                   16.322(3)
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    273(2)
_cell_volume                     2419.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2879
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    8.384
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3983
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.614
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.271
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.512
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.511
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2717
_reflns_number_gt                788
_reflns_number_total             962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048280xsi20041208_095610_4.cif
_cod_data_source_block           '[CdBr2(N,N'-dimethylbiimidazole)]n'
_cod_original_cell_volume        2419.6(7)
_cod_database_code               1100977