Novel Copper(I) Halide Polymers: Structures of Cu2Br2(2,3-dimethylquinoxaline) and (2,3-Di(bromomethyl)quinoxalinium)CuBr2. The Continuing Saga of Copper(II) Bromide Reactivity with Organoamines
Roger D. Willett; James R. Jeitler; Brendan Twamley; Inorganic Chemistry 40 (2001) 6502–6505; doi:10.1021/ic010280z

data_4320626
_publ_section_title
;
 Novel Copper(I) Halide Polymers: Structures of
 Cu2Br2(2,3-dimethylquinoxaline) and
 (2,3-Di(bromomethyl)quinoxalinium)CuBr2. The Continuing Saga of
 Copper(II) Bromide Reactivity with Organoamines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6502
_journal_page_last               6505
_journal_paper_doi               10.1021/ic010280z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C10 H9 Br4 Cu N2'
_chemical_formula_weight         540.37
_chemical_name_common            '[CuBr2][dmqHBr2]'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.654(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.384(11)
_cell_length_b                   10.031(5)
_cell_length_c                   11.934(6)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.69
_cell_volume                     2859(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPlus v. 6.02'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Siemens SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5953
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        '< 0.01'
_diffrn_standards_interval_count 'beginning and end'
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    12.687
_exptl_absorpt_correction_T_max  0.4301
_exptl_absorpt_correction_T_min  0.1253
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                1392
_reflns_number_total             2252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010280z_2.cif
_cod_data_source_block           bt219
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4320626