Chloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I) hexahydrate
Zhong, H.; Zeng, X.-R.; Yang, X.-M.; Luo, Q.-Y.; Xiao, S.-Z.; Acta Crystallographica Section E 63 (2007) m826–m828; doi:10.1107/S160053680700791X

data_2212444
_publ_section_title
;
 Chloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)
 hexahydrate
;
_journal_coeditor_code           AT2226
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m826
_journal_page_last               m828
_journal_paper_doi               10.1107/S160053680700791X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl (C12 H8 N2)2], 6H2 O'
_chemical_formula_moiety         '2(C24 H16 Cl Cu N4), H4 O, 3(H3 O), 8(H2 O)'
_chemical_formula_sum            'C24 H30 Cl Cu N4 O6'
_chemical_formula_weight         569.52
_chemical_name_systematic
;
Chloridobis(1,10-phenanthroline-\k^2^N,N')copper(I) hexahydrate
;
_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                 97.805(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.316(5)
_cell_length_b                   30.302(5)
_cell_length_c                   7.5138(14)
_cell_measurement_reflns_used    6754
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.258
_cell_measurement_theta_min      2.201
_cell_volume                     5259.5(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19267
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.7992
_exptl_absorpt_correction_T_min  0.7580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.949
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5974
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                3983
_reflns_number_total             5974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2226.cif
_cod_data_source_block           I
_cod_original_cell_volume        5259.3(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212444
_cod_database_fobs_code          2212444