Bis(2,3-dimethylquinoxalinium) tribromocuprate(I)
Willett, Roger D.; Twamley, Brendan; Acta Crystallographica Section C 57 (2001) 706–708; doi:10.1107/S0108270101005017

data_2012016
_publ_section_title
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 Bis(2,3-dimethylquinoxalinium) tribromocuprate(I)
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              706
_journal_page_last               708
_journal_paper_doi               10.1107/S0108270101005017
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C10 H11 N2 )2 (CuBr3 )'
_chemical_formula_moiety         '2C10 H11 N2 + , Cu Br3 2- '
_chemical_formula_sum            'C20 H22 Br3 Cu N4'
_chemical_formula_weight         621.69
_chemical_name_common            (dimethylquinoxalineH)2CuBr3
_chemical_name_systematic
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 Bis(dimethylquinoxalinium)tribrocuprate(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.544(4)
_cell_angle_beta                 77.338(4)
_cell_angle_gamma                83.827(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2603(16)
_cell_length_b                   10.777(2)
_cell_length_c                   15.197(3)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.95
_cell_volume                     1111.3(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINTPlus  (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full .947
_diffrn_measured_fraction_theta_max .947
_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     .71073
_diffrn_reflns_av_R_equivalents  .0262
_diffrn_reflns_av_sigmaI/netI    .0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11900
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        '< 0.01'
_diffrn_standards_interval_count 'beginning and end'
_diffrn_standards_number         '50 frames remeasure'
_exptl_absorpt_coefficient_mu    6.389
_exptl_absorpt_correction_T_max  .7406
_exptl_absorpt_correction_T_min  .2773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .05
_refine_diff_density_max         .778
_refine_diff_density_min         -.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .994
_refine_ls_R_factor_all          .0537
_refine_ls_R_factor_gt           .0307
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0718
_reflns_number_gt                3792
_reflns_number_total             5273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1178.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012016
_cod_database_fobs_code          2012016