Crystal Chemistry of the 4,4'-Dimethyl-2,2'bipyridine/Copper Bromide System
Roger D. Willett; George Pon; Callie Nagy; Inorganic Chemistry 40 (2001) 4342–4352; doi:10.1021/ic010229v

data_4320088
_publ_section_title
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 Crystal Chemistry of the 4,4'-Dimethyl-2,2'bipyridine/Copper Bromide
 System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4342
_journal_page_last               4352
_journal_paper_doi               10.1021/ic010229v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C24 H24 Br4 Cu3 N4'
_chemical_formula_weight         878.73
_chemical_name_systematic
;
  [bis(4,4'-dimethyl-2,2'-bipyridine)copper(II)bromide]-\m-bromo-
dicopper(I)tribromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.116(2)
_cell_angle_beta                 82.644(2)
_cell_angle_gamma                79.418(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5021(3)
_cell_length_b                   10.8577(4)
_cell_length_c                   15.59120(10)
_cell_measurement_reflns_used    3318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      1.32
_cell_volume                     1403.10(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       '\w 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1425
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3318
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.32
_diffrn_standards_interval_count 'beginning and end'
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    7.969
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            opaque
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             846
_exptl_crystal_size_max          .075
_exptl_crystal_size_mid          .075
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.1061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+51.8070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2409
_reflns_number_gt                2271
_reflns_number_total             3318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010229v_5.cif
_cod_data_source_block           compound4-268rdw_cnta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320088