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_1100978
_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 Cd I2 N4'
_chemical_formula_weight         528.40
_chemical_name_common            '[CdI2(N,N'-dimethylbiimidazole)]n'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.989(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3546(12)
_cell_length_b                   15.7642(8)
_cell_length_c                   15.773(2)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    273(2)
_cell_volume                     1321.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.476
_diffrn_measured_fraction_theta_max 0.476
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1966
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    6.301
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.813
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1294
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.812
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          2.565
_refine_ls_shift/su_mean         0.101
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                1024
_reflns_number_total             1294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048280xsi20041208_095610_5.cif
_cod_data_source_block           '[CdI2(N,N'-Dimethylbiimidazole]n(5)'
_cod_depositor_comments
;
 Changing the space group from 'P -2yc' to 'C -2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04
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_cod_database_code               1100978