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_7024937
_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            'C8 H6 Cl4 Cu N4'
_chemical_formula_weight         363.52
_chemical_name_common            bis(chloropyrazine)dichlorocopper(ii)
_chemical_name_systematic
;
bis(chloropyrazine)dichlorocopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.381(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7176(2)
_cell_length_b                   9.8367(15)
_cell_length_c                   16.0242(17)
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.82
_cell_measurement_theta_min      6.74
_cell_volume                     584.28(11)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3841
_diffrn_reflns_av_sigmaI/netI    0.3631
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6420
_diffrn_reflns_theta_full        58.82
_diffrn_reflns_theta_max         58.82
_diffrn_reflns_theta_min         7.14
_exptl_absorpt_coefficient_mu    10.901
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_description       needle
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         805
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.2832
_refine_ls_R_factor_gt           0.1109
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.3055
_reflns_number_gt                240
_reflns_number_total             805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922824a.txt
_cod_data_source_block           snhenm
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C8 H6 Cl4 Cu1 N4'
_cod_database_code               7024937