Poly[copper(I)-μ-bromo-μ-2,3-dimethylpyrazine-<i>N</i>:<i>N</i>']
Näther, Christian; Greve, Jan; Acta Crystallographica Section C 57 (2001) 377–378; doi:10.1107/S0108270101000051

data_2011905
_publ_section_title
;
 Poly[copper(I)-\m-bromo-\m-2,3-dimethylpyrazine-<i>N</i>:<i>N</i>']
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              377
_journal_page_last               378
_journal_paper_doi               10.1107/S0108270101000051
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Br (C6 H8 N2)]'
_chemical_formula_moiety         'C6 H8 Br Cu N2'
_chemical_formula_sum            'C6 H8 Br Cu N2'
_chemical_formula_weight         251.59
_chemical_name_systematic
;
Poly[copper(I)-\m-bromo-\m-2,3-dimethylpyrazine-N:N']
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.459(2)
_cell_length_b                   9.7078(11)
_cell_length_c                   13.468(4)
_cell_measurement_reflns_used    140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      12
_cell_volume                     1498.2(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Phillips PW-1100 four-circle'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .0306
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2821
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    8.166
_exptl_absorpt_correction_T_max  .520
_exptl_absorpt_correction_T_min  .386
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE (Stoe & Cie, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .08
_refine_diff_density_max         .72
_refine_diff_density_min         -.87
_refine_ls_extinction_coef       .0036(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_gt           .032
_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^)+(0.0467P)^2^+0.6968P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .085
_reflns_number_gt                1681
_reflns_number_total             2186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1444.cif
_cod_data_source_block           I
_cod_original_cell_volume        1498.2(6)
_cod_database_code               2011905
_cod_database_fobs_code          2011905