#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/31/2213196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213196
loop_
_publ_author_name
'Fan Zhang'
'Xie, Cheng-Zhi'
'Wang, Xiao-Qing'
'Shen, Guang-Qiu'
'Shen, De-Zhong'
_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/[σ²(Fo²)+(0.0551P)²+30.844P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
I I1 0.5000 0.51742(3) 0.2500 0.05310(10) Uani d S 1
Cu Cu1 0.5000 0.74631(7) 0.2500 0.05310(10) Uani d S 1
Cl Cl1 0.5000 0.12606(12) 0.2500 0.0489(3) Uani d S 1
O O1 0.5620(3) 0.0559(5) 0.2329(5) 0.1297(16) Uani d . 1
O O2 0.4631(5) 0.1929(6) 0.1527(5) 0.174(3) Uani d . 1
N N1 0.5935(2) 0.7470(3) 0.1910(3) 0.05310(10) Uani d . 1
N N2 0.59261(19) 0.8369(3) 0.3854(3) 0.0435(7) Uani d . 1
C C1 0.5919(3) 0.6988(4) 0.0937(4) 0.0598(12) Uani d . 1
H H1A 0.5398 0.6690 0.0410 0.072 Uiso calc R 1
C C2 0.6658(3) 0.6919(4) 0.0691(4) 0.0637(12) Uani d . 1
H H2A 0.6627 0.6576 0.0009 0.076 Uiso calc R 1
C C3 0.7419(3) 0.7350(4) 0.1440(4) 0.0636(12) Uani d . 1
H H3A 0.7918 0.7281 0.1290 0.076 Uiso calc R 1
C C4 0.7455(2) 0.7909(4) 0.2461(4) 0.0532(10) Uani d . 1
C C5 0.8213(3) 0.8429(4) 0.3292(5) 0.0669(13) Uani d . 1
H H5A 0.8727 0.8418 0.3175 0.080 Uiso calc R 1
C C6 0.8198(3) 0.8937(4) 0.4247(5) 0.0638(14) Uani d . 1
H H6A 0.8701 0.9282 0.4766 0.077 Uiso calc R 1
C C7 0.7429(3) 0.8958(4) 0.4482(4) 0.0519(11) Uani d . 1
C C8 0.7376(3) 0.9452(4) 0.5476(4) 0.0616(13) Uani d . 1
H H8A 0.7859 0.9803 0.6030 0.074 Uiso calc R 1
C C9 0.6613(3) 0.9409(4) 0.5616(4) 0.0608(12) Uani d . 1
H H9A 0.6566 0.9747 0.6258 0.073 Uiso calc R 1
C C10 0.5901(3) 0.8856(4) 0.4793(3) 0.0516(10) Uani d . 1
H H10A 0.5385 0.8827 0.4906 0.062 Uiso calc R 1
C C11 0.6678(2) 0.8436(3) 0.3694(3) 0.0423(9) Uani d . 1
C C12 0.6686(2) 0.7934(3) 0.2658(3) 0.0420(8) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N1 2_655 . 179.6(2) yes
N1 Cu1 N2 2_655 . 97.80(14) yes
N1 Cu1 N2 . . 81.97(14) yes
N1 Cu1 N2 2_655 2_655 81.97(14) ?
N1 Cu1 N2 . 2_655 97.80(14) ?
N2 Cu1 N2 . 2_655 118.35(18) yes
N1 Cu1 I1 2_655 . 90.22(11) ?
N1 Cu1 I1 . . 90.22(11) yes
N2 Cu1 I1 . . 120.82(9) yes
N2 Cu1 I1 2_655 . 120.82(9) ?
O2 Cl1 O2 2_655 . 110.2(6) ?
O2 Cl1 O1 2_655 2_655 107.5(4) ?
O2 Cl1 O1 . 2_655 111.9(4) ?
O2 Cl1 O1 2_655 . 111.9(4) ?
O2 Cl1 O1 . . 107.5(4) ?
O1 Cl1 O1 2_655 . 108.0(5) ?
C1 N1 C12 . . 118.9(4) ?
C1 N1 Cu1 . . 127.4(3) ?
C12 N1 Cu1 . . 113.4(3) ?
C10 N2 C11 . . 117.7(3) ?
C10 N2 Cu1 . . 132.2(3) ?
C11 N2 Cu1 . . 110.1(2) ?
N1 C1 C2 . . 121.9(4) ?
N1 C1 H1A . . 119.0 ?
C2 C1 H1A . . 119.0 ?
C3 C2 C1 . . 120.0(4) ?
C3 C2 H2A . . 120.0 ?
C1 C2 H2A . . 120.0 ?
C2 C3 C4 . . 119.7(4) ?
C2 C3 H3A . . 120.1 ?
C4 C3 H3A . . 120.1 ?
C12 C4 C3 . . 117.0(3) ?
C12 C4 C5 . . 118.4(4) ?
C3 C4 C5 . . 124.6(4) ?
C6 C5 C4 . . 121.2(4) ?
C6 C5 H5A . . 119.4 ?
C4 C5 H5A . . 119.4 ?
C5 C6 C7 . . 121.7(4) ?
C5 C6 H6A . . 119.2 ?
C7 C6 H6A . . 119.2 ?
C11 C7 C8 . . 117.0(4) ?
C11 C7 C6 . . 118.5(4) ?
C8 C7 C6 . . 124.5(4) ?
C9 C8 C7 . . 119.5(4) ?
C9 C8 H8A . . 120.3 ?
C7 C8 H8A . . 120.3 ?
C8 C9 C10 . . 119.6(5) ?
C8 C9 H9A . . 120.2 ?
C10 C9 H9A . . 120.2 ?
N2 C10 C9 . . 122.9(4) ?
N2 C10 H10A . . 118.5 ?
C9 C10 H10A . . 118.5 ?
N2 C11 C7 . . 123.3(4) ?
N2 C11 C12 . . 116.9(3) ?
C7 C11 C12 . . 119.8(4) ?
N1 C12 C4 . . 122.3(4) ?
N1 C12 C11 . . 117.3(3) ?
C4 C12 C11 . . 120.4(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 . 2.7000(10) yes
Cu1 N1 2_655 1.978(4) ?
Cu1 N1 . 1.978(4) yes
Cu1 N2 . 2.086(3) yes
Cu1 N2 2_655 2.086(3) ?
Cl1 O2 2_655 1.378(6) ?
Cl1 O2 . 1.378(6) ?
Cl1 O1 2_655 1.408(5) ?
Cl1 O1 . 1.408(5) ?
N1 C1 . 1.338(6) ?
N1 C12 . 1.352(5) ?
N2 C10 . 1.327(5) ?
N2 C11 . 1.354(5) ?
C1 C2 . 1.392(6) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.348(6) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.422(7) ?
C3 H3A . 0.9300 ?
C4 C12 . 1.404(6) ?
C4 C5 . 1.424(6) ?
C5 C6 . 1.349(8) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.430(7) ?
C6 H6A . 0.9300 ?
C7 C11 . 1.398(5) ?
C7 C8 . 1.411(7) ?
C8 C9 . 1.357(7) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.393(6) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
C11 C12 . 1.434(6) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N2 Cu1 N1 C1 . 178.6(4)
N2 Cu1 N1 C1 2_655 -63.7(4)
I1 Cu1 N1 C1 . 57.5(4)
N2 Cu1 N1 C12 . 5.0(3)
N2 Cu1 N1 C12 2_655 122.7(3)
I1 Cu1 N1 C12 . -116.1(3)
N1 Cu1 N2 C10 2_655 -3.1(4)
N1 Cu1 N2 C10 . 176.6(4)
N2 Cu1 N2 C10 2_655 82.0(3)
I1 Cu1 N2 C10 . -98.0(3)
N1 Cu1 N2 C11 2_655 176.5(2)
N1 Cu1 N2 C11 . -3.8(2)
N2 Cu1 N2 C11 2_655 -98.4(2)
I1 Cu1 N2 C11 . 81.6(2)
C12 N1 C1 C2 . 2.1(7)
Cu1 N1 C1 C2 . -171.2(4)
N1 C1 C2 C3 . -0.3(7)
C1 C2 C3 C4 . -2.2(7)
C2 C3 C4 C12 . 2.9(6)
C2 C3 C4 C5 . -177.8(5)
C12 C4 C5 C6 . -0.1(7)
C3 C4 C5 C6 . -179.5(5)
C4 C5 C6 C7 . 1.3(7)
C5 C6 C7 C11 . 0.0(7)
C5 C6 C7 C8 . 178.5(5)
C11 C7 C8 C9 . -0.6(6)
C6 C7 C8 C9 . -179.2(4)
C7 C8 C9 C10 . 1.6(7)
C11 N2 C10 C9 . -1.0(6)
Cu1 N2 C10 C9 . 178.6(3)
C8 C9 C10 N2 . -0.7(7)
C10 N2 C11 C7 . 2.0(5)
Cu1 N2 C11 C7 . -177.6(3)
C10 N2 C11 C12 . -178.3(3)
Cu1 N2 C11 C12 . 2.1(4)
C8 C7 C11 N2 . -1.2(6)
C6 C7 C11 N2 . 177.4(4)
C8 C7 C11 C12 . 179.1(4)
C6 C7 C11 C12 . -2.3(6)
C1 N1 C12 C4 . -1.3(6)
Cu1 N1 C12 C4 . 172.9(3)
C1 N1 C12 C11 . -179.7(4)
Cu1 N1 C12 C11 . -5.5(4)
C3 C4 C12 N1 . -1.2(6)
C5 C4 C12 N1 . 179.4(4)
C3 C4 C12 C11 . 177.2(4)
C5 C4 C12 C11 . -2.2(6)
N2 C11 C12 N1 . 2.2(5)
C7 C11 C12 N1 . -178.1(4)
N2 C11 C12 C4 . -176.3(3)
C7 C11 C12 C4 . 3.5(5)
