Di-μ-chloro-bis[(2,2-bipyridine)chlorocopper(II)]
Kostakis, George E.; Nordlander, Ebbe; Haukka, Matti; Plakatouras, John C.; Acta Crystallographica Section E 62 (2006) m77–m79; doi:10.1107/S1600536805040754

data_2207787
_publ_section_title
;
 Di-\m-chloro-bis[(2,2-bipyridine)chlorocopper(II)]
;
_journal_coeditor_code           HG6279
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m77
_journal_page_last               m79
_journal_paper_doi               10.1107/S1600536805040754
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 Cl4 (C10 H8 Cl2 N2)2]'
_chemical_formula_moiety         'C20 H16 Cl4 Cu2 N4'
_chemical_formula_sum            'C20 H16 Cl4 Cu2 N4'
_chemical_formula_weight         581.24
_chemical_name_systematic
;
Di-\m-chloro-bis[(2,2-bipyridine)chlorocopper(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                115.136(6)
_cell_angle_beta                 107.201(5)
_cell_angle_gamma                95.617(4)
_cell_formula_units_Z            1
_cell_length_a                   7.1923(7)
_cell_length_b                   8.9872(8)
_cell_length_c                   9.4241(9)
_cell_measurement_reflns_used    6682
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.57
_cell_volume                     508.91(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6682
_diffrn_reflns_theta_full        24.68
_diffrn_reflns_theta_max         24.68
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0633
_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^)+(0.066P)^2^+2.6959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                1142
_reflns_number_total             1701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6279.cif
_cod_data_source_block           I
_cod_original_cell_volume        508.91(8)
_cod_database_code               2207787
_cod_database_fobs_code          2207787