4,4'-Bipyridinium tetrabromocadmate(II) with strong fluorescence
Wen-Tong Chen; Xi-Rui Zeng; Xiao-Niu Fang; Xin-Fa Li; Han-Mao Kuang; Acta Crystallographica Section C 62 (2006) m571–m573; doi:10.1107/S010827010604131X

data_2015698
_publ_section_title
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 4,4'-Bipyridinium tetrabromocadmate(II) with strong fluorescence
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_journal_coeditor_code           LN3023
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m571
_journal_page_last               m573
_journal_paper_doi               10.1107/S010827010604131X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C10 H10 N2) [Cd Br4]'
_chemical_formula_moiety         'C10 H10 N2 2+ , Br4 Cd 2-'
_chemical_formula_sum            'C10 H10 Br4 Cd N2'
_chemical_formula_weight         590.24
_chemical_name_common            (4,4'-H2bipy)(CdBr4)
_chemical_name_systematic
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4,4'-Bipyridinium tetrabromocadmate(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.684(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.852(2)
_cell_length_b                   20.795(2)
_cell_length_c                   9.987(3)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.34
_cell_volume                     1562.1(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9983
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    11.611
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SPHERE; Rigaku, 2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0448P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                1611
_reflns_number_total             2813
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3023.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1562.0(6)
_cod_database_code               2015698
_cod_database_fobs_code          2015698