Solid State Coordination Chemistry of the Copper Halide- and Pseudo-Halide-Organoamine System, Cu-X-[(bis-2,3-(2-pyridyl)pyrazine)] (X = Cl, Br, CN): Hydrothermal Synthesis and Structural Characterization
Douglas J. Chesnut; Anakarin Kusnetzow; Robert R. Birge; Jon Zubieta; Inorganic Chemistry 38 (1999) 2663–2671; doi:10.1021/ic990132x

data_4322051
_publ_section_title
;
 Solid State Coordination Chemistry of the Copper Halide- and
 Pseudo-Halide-Organoamine System, Cu-X-[(bis-2,3-(2-pyridyl)pyrazine)] (X
 = Cl, Br, CN): Hydrothermal Synthesis and Structural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2663
_journal_page_last               2671
_journal_paper_doi               10.1021/ic990132x
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C14 H10 Br2 Cu2 N4'
_chemical_formula_weight         521.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.199(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.884(2)
_cell_length_b                   16.713(4)
_cell_length_c                   9.307(2)
_cell_measurement_temperature    115(2)
_cell_volume                     1556.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5070
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    7.868
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1680
_reflns_number_total             1861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990132x_3.cif
_cod_data_source_block           '[Cu2Br2(bipypy)]'
_cod_original_cell_volume        1556.0(6)
_cod_database_code               4322051