Chloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I) dichloridocopper(II)
Meng, Qingfen; Chen, Yanmei; Li, Bing; Chen, Sanping; Gao, Shengli; Acta Crystallographica Section E 67 (2011) m226–; doi:10.1107/S1600536810054073

data_2229121
_publ_section_title
;
 Chloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)
 dichloridocopper(II)
;
_journal_coeditor_code           JH2249
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m226
_journal_paper_doi               10.1107/S1600536810054073
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl (C12 H8 N2)2], [Cu Cl2]'
_chemical_formula_moiety         'C24 H16 Cl Cu N4, Cl2 Cu'
_chemical_formula_sum            'C24 H16 Cl3 Cu2 N4'
_chemical_formula_weight         593.84
_chemical_name_systematic
;
Chloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)
dichloridocopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.5350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.8137(3)
_cell_length_b                   17.8813(6)
_cell_length_c                   26.2679(7)
_cell_measurement_reflns_used    8168
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.225
_cell_measurement_theta_min      2.228
_cell_volume                     4609.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35792
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9043
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+3.6932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                6276
_reflns_number_total             9043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jh2249.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229121
_cod_database_fobs_code          2229121