Synthesis, structure, and magnetic properties of bis(monosubstituted-pyrazine)dihalocopper(II).
Herringer, Susan N.; Longendyke, Alyssa J.; Turnbull, Mark M.; Landee, Christopher P.; Wikaira, Jan L.; Jameson, Geoffrey B.; Telfer, Shane G.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2785–2797; doi:10.1039/b922824a

data_7024934
_publ_section_title
;
 Synthesis, structure, and magnetic properties of
 bis(monosubstituted-pyrazine)dihalocopper(II).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2785
_journal_page_last               2797
_journal_paper_doi               10.1039/b922824a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C6 H8 Br Cu0.5 N2 O'
_chemical_formula_weight         235.82
_chemical_name_common            Bis(ethoxypyrazine)dibromocopper(ii)
_chemical_name_systematic
;
Bis(ethoxypyrazine)dibromocopper(II)
;
_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                87.676(4)
_cell_angle_beta                 85.607(4)
_cell_angle_gamma                85.486(4)
_cell_formula_units_Z            2
_cell_length_a                   3.9268(2)
_cell_length_b                   8.0343(5)
_cell_length_c                   12.3763(7)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.54
_cell_volume                     387.87(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8199
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    6.567
_exptl_absorpt_correction_T_max  0.6744
_exptl_absorpt_correction_T_min  0.3750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             231
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                1506
_reflns_number_total             1768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922824a.txt
_cod_data_source_block           ajlb
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C6 H8 Br Cu0.50 N2 O'
_cod_database_code               7024934