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_7024935
_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            'C12 H16 Cl2 Cu N4 O2'
_chemical_formula_weight         382.73
_chemical_name_common            Bis(ethoxypyrazine)dichlorocopper(ii)
_chemical_name_systematic
;
Bis(ethoxypyrazine)dichlorocopper(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                89.610(4)
_cell_angle_beta                 86.245(5)
_cell_angle_gamma                86.619(5)
_cell_formula_units_Z            1
_cell_length_a                   3.8018(4)
_cell_length_b                   8.0135(6)
_cell_length_c                   12.2611(9)
_cell_measurement_reflns_used    1194
_cell_measurement_temperature    123
_cell_measurement_theta_max      71.3
_cell_measurement_theta_min      6.60
_cell_volume                     372.09(6)
_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 0.765
_diffrn_measured_fraction_theta_max 0.765
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3292
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         6.60
_exptl_absorpt_coefficient_mu    5.466
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             195
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0722P)^2^+0.4847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                951
_reflns_number_total             1084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922824a.txt
_cod_data_source_block           ajld_a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024935