Iodidobis(1,10-phenanthroline)copper(II) perchlorate
Fan Zhang; Xie, Cheng-Zhi; Wang, Xiao-Qing; Shen, Guang-Qiu; Shen, De-Zhong; Acta Crystallographica Section E 63 (2007) m1531–m1531; doi:10.1107/S160053680702048X

data_2213196
_publ_section_title
;
 Iodidobis(1,10-phenanthroline)copper(II) perchlorate
;
_journal_coeditor_code           BX2075
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1531
_journal_page_last               m1531
_journal_paper_doi               10.1107/S160053680702048X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu I (C12 H8 N2)2] Cl O4'
_chemical_formula_moiety         'C24 H16 Cu I N4 +, Cl O4 -'
_chemical_formula_sum            'C24 H16 Cl Cu I N4 O4'
_chemical_formula_weight         650.30
_chemical_name_systematic
;
Iodidobis(1,10-phenanthroline)copper(II) perchlorate
;
_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                 113.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.740(3)
_cell_length_b                   11.796(2)
_cell_length_c                   12.558(3)
_cell_measurement_reflns_used    8209
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.1
_cell_volume                     2277.5(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 199)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10929
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.878
_refine_diff_density_min         -2.863
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+30.844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                2296
_reflns_number_total             2617
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213196
_cod_database_fobs_code          2213196