#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/29/2212983.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_2212983
loop_
_publ_author_name
'Shi, Ta-Qing'
'Liu, Dong-Sheng'
'Zhou, Guang-Pei'
_publ_section_title
;
 Chloridobis(1,10-phenanthroline-κ²N,N')copper(II)
 iodide monohydrate
;
_journal_coeditor_code           RZ2119
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m950
_journal_page_last               m952
_journal_paper_doi               10.1107/S160053680700949X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl (C12 H8 N2)2] I, H2 O'
_chemical_formula_moiety         'C24 H16 Cl Cu N4 +, I -, H2 O'
_chemical_formula_sum            'C24 H18 Cl Cu I N4 O'
_chemical_formula_weight         604.31
_chemical_name_systematic
;
Chloridobis(1,10-phenanthroline-κ²N,N')copper(II) iodide monohydrate
;
_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                65.78(3)
_cell_angle_beta                 68.06(3)
_cell_angle_gamma                71.00(3)
_cell_formula_units_Z            2
_cell_length_a                   9.776(2)
_cell_length_b                   11.571(2)
_cell_length_c                   11.956(2)
_cell_measurement_reflns_used    8702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1120.1(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1993)'
_computing_publication_material  'SHELXL97/2 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       Oscillation
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10992
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  0.7883
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.904
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5074
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0392
_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/[σ²(Fo²)+(0.0838P)²+0.0779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                3796
_reflns_number_total             5074
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212983
_cod_database_fobs_code          2212983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.07890(4) 0.23909(3) 0.33517(3) 0.05871(14) Uani d . 1
Cu Cu1 -0.27670(5) 0.27017(4) 0.76659(4) 0.03380(14) Uani d . 1
Cl Cl1 -0.48596(13) 0.22321(12) 0.93760(10) 0.0519(3) Uani d . 1
O O1 -0.5381(5) 0.2592(4) 0.2053(4) 0.0683(10) Uani d D 1
N N1 -0.0699(4) 0.1368(3) 0.7639(3) 0.0350(7) Uani d . 1
N N2 -0.1993(4) 0.3270(3) 0.8640(3) 0.0359(7) Uani d . 1
N N3 -0.3415(4) 0.2143(3) 0.6611(3) 0.0372(7) Uani d . 1
N N4 -0.2491(3) 0.4298(3) 0.6009(3) 0.0317(6) Uani d . 1
C C1 -0.0066(5) 0.0458(4) 0.7093(4) 0.0449(10) Uani d . 1
H H1 -0.0527 0.0393 0.6573 0.054 Uiso calc R 1
C C2 0.1284(6) -0.0412(5) 0.7280(5) 0.0576(12) Uani d . 1
H H2 0.1691 -0.1058 0.6905 0.069 Uiso calc R 1
C C3 0.1992(5) -0.0307(5) 0.8006(5) 0.0594(13) Uani d . 1
H H3 0.2890 -0.0878 0.8124 0.071 Uiso calc R 1
C C4 0.1373(5) 0.0662(4) 0.8582(4) 0.0459(10) Uani d . 1
C C5 0.2009(6) 0.0865(5) 0.9378(4) 0.0572(13) Uani d . 1
H H5 0.2908 0.0328 0.9533 0.069 Uiso calc R 1
C C6 0.1342(6) 0.1808(5) 0.9906(4) 0.0560(13) Uani d . 1
H H6 0.1777 0.1900 1.0428 0.067 Uiso calc R 1
C C7 -0.0035(5) 0.2675(4) 0.9673(4) 0.0435(9) Uani d . 1
C C8 -0.0797(6) 0.3689(5) 1.0172(4) 0.0545(12) Uani d . 1
H H8 -0.0429 0.3822 1.0713 0.065 Uiso calc R 1
C C9 -0.2066(7) 0.4473(5) 0.9871(4) 0.0566(12) Uani d . 1
H H9 -0.2548 0.5169 1.0173 0.068 Uiso calc R 1
C C10 -0.2646(6) 0.4231(4) 0.9106(4) 0.0469(10) Uani d . 1
H H10 -0.3529 0.4770 0.8916 0.056 Uiso calc R 1
C C11 -0.0691(4) 0.2500(4) 0.8902(3) 0.0350(8) Uani d . 1
C C12 0.0014(4) 0.1488(4) 0.8359(3) 0.0344(8) Uani d . 1
C C13 -0.3852(6) 0.1047(4) 0.6931(5) 0.0491(10) Uani d . 1
H H13 -0.3833 0.0428 0.7728 0.059 Uiso calc R 1
C C14 -0.4337(6) 0.0799(5) 0.6107(5) 0.0524(11) Uani d . 1
H H14 -0.4631 0.0022 0.6357 0.063 Uiso calc R 1
C C15 -0.4380(5) 0.1685(5) 0.4945(5) 0.0517(11) Uani d . 1
H H15 -0.4723 0.1527 0.4403 0.062 Uiso calc R 1
C C16 -0.3901(4) 0.2847(4) 0.4562(4) 0.0378(8) Uani d . 1
C C17 -0.3873(5) 0.3858(5) 0.3338(4) 0.0476(10) Uani d . 1
H H17 -0.4184 0.3754 0.2744 0.057 Uiso calc R 1
C C18 -0.3405(5) 0.4944(5) 0.3046(4) 0.0468(11) Uani d . 1
H H18 -0.3408 0.5581 0.2256 0.056 Uiso calc R 1
C C19 -0.2901(4) 0.5142(4) 0.3923(3) 0.0362(8) Uani d . 1
C C20 -0.2400(5) 0.6254(4) 0.3670(4) 0.0442(10) Uani d . 1
H H20 -0.2385 0.6922 0.2895 0.053 Uiso calc R 1
C C21 -0.1938(5) 0.6351(4) 0.4561(4) 0.0457(10) Uani d . 1
H H21 -0.1587 0.7078 0.4396 0.055 Uiso calc R 1
C C22 -0.1994(5) 0.5347(4) 0.5731(4) 0.0396(9) Uani d . 1
H H22 -0.1671 0.5420 0.6334 0.048 Uiso calc R 1
C C23 -0.2916(4) 0.4182(3) 0.5114(3) 0.0289(7) Uani d . 1
C C24 -0.3419(4) 0.3028(4) 0.5426(3) 0.0327(7) Uani d . 1
H H15B -0.633(3) 0.275(7) 0.241(5) 0.09(2) Uiso d D 1
H H15A -0.524(5) 0.253(5) 0.133(3) 0.053(14) Uiso d 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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N3 Cu1 N2 176.39(14) y
N3 Cu1 N4 81.53(12) y
N2 Cu1 N4 96.51(13) y
N3 Cu1 N1 96.71(13) y
N2 Cu1 N1 81.03(13) y
N4 Cu1 N1 109.06(13) y
N3 Cu1 Cl1 92.12(10) y
N2 Cu1 Cl1 91.44(10) y
N4 Cu1 Cl1 131.25(10) y
N1 Cu1 Cl1 119.69(9) y
H15B O1 H15A 109(3) ?
C1 N1 C12 118.7(4) ?
C1 N1 Cu1 130.7(3) ?
C12 N1 Cu1 110.5(3) ?
C10 N2 C11 118.5(4) ?
C10 N2 Cu1 127.5(3) ?
C11 N2 Cu1 113.9(3) ?
C13 N3 C24 118.1(4) ?
C13 N3 Cu1 127.9(3) ?
C24 N3 Cu1 113.9(3) ?
C22 N4 C23 118.5(3) ?
C22 N4 Cu1 130.8(3) ?
C23 N4 Cu1 110.8(2) ?
N1 C1 C2 121.7(4) ?
N1 C1 H1 119.2 ?
C2 C1 H1 119.2 ?
C3 C2 C1 119.9(5) ?
C3 C2 H2 120.1 ?
C1 C2 H2 120.1 ?
C2 C3 C4 120.2(5) ?
C2 C3 H3 119.9 ?
C4 C3 H3 119.9 ?
C12 C4 C3 116.6(4) ?
C12 C4 C5 118.0(5) ?
C3 C4 C5 125.4(4) ?
C6 C5 C4 122.0(4) ?
C6 C5 H5 119.0 ?
C4 C5 H5 119.0 ?
C5 C6 C7 120.8(4) ?
C5 C6 H6 119.6 ?
C7 C6 H6 119.6 ?
C8 C7 C11 116.7(4) ?
C8 C7 C6 124.7(4) ?
C11 C7 C6 118.6(4) ?
C9 C8 C7 120.3(4) ?
C9 C8 H8 119.9 ?
C7 C8 H8 119.9 ?
C8 C9 C10 119.5(4) ?
C8 C9 H9 120.3 ?
C10 C9 H9 120.3 ?
N2 C10 C9 122.6(5) ?
N2 C10 H10 118.7 ?
C9 C10 H10 118.7 ?
N2 C11 C7 122.4(4) ?
N2 C11 C12 117.4(3) ?
C7 C11 C12 120.1(4) ?
N1 C12 C4 122.9(4) ?
N1 C12 C11 116.7(3) ?
C4 C12 C11 120.4(4) ?
N3 C13 C14 121.9(4) ?
N3 C13 H13 119.1 ?
C14 C13 H13 119.1 ?
C15 C14 C13 120.3(4) ?
C15 C14 H14 119.8 ?
C13 C14 H14 119.8 ?
C14 C15 C16 119.5(4) ?
C14 C15 H15 120.3 ?
C16 C15 H15 120.3 ?
C24 C16 C15 117.3(4) ?
C24 C16 C17 118.1(4) ?
C15 C16 C17 124.6(4) ?
C18 C17 C16 121.0(4) ?
C18 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C17 C18 C19 121.5(4) ?
C17 C18 H18 119.2 ?
C19 C18 H18 119.2 ?
C23 C19 C20 117.3(4) ?
C23 C19 C18 118.8(4) ?
C20 C19 C18 124.0(4) ?
C21 C20 C19 119.6(4) ?
C21 C20 H20 120.2 ?
C19 C20 H20 120.2 ?
C20 C21 C22 119.4(4) ?
C20 C21 H21 120.3 ?
C22 C21 H21 120.3 ?
N4 C22 C21 122.3(4) ?
N4 C22 H22 118.8 ?
C21 C22 H22 118.8 ?
N4 C23 C19 122.8(3) ?
N4 C23 C24 117.5(3) ?
C19 C23 C24 119.7(3) ?
N3 C24 C16 122.9(4) ?
N3 C24 C23 116.2(3) ?
C16 C24 C23 120.9(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 1.986(3) y
Cu1 N2 1.992(3) y
Cu1 N4 2.081(3) y
Cu1 N1 2.105(3) y
Cu1 Cl1 2.3125(15) y
O1 H15B 0.86(5) ?
O1 H15A 0.85(4) ?
N1 C1 1.325(5) ?
N1 C12 1.363(5) ?
N2 C10 1.317(5) ?
N2 C11 1.358(5) ?
N3 C13 1.330(5) ?
N3 C24 1.366(5) ?
N4 C22 1.324(5) ?
N4 C23 1.350(4) ?
C1 C2 1.406(7) ?
C1 H1 0.9300 ?
C2 C3 1.356(8) ?
C2 H2 0.9300 ?
C3 C4 1.407(7) ?
C3 H3 0.9300 ?
C4 C12 1.406(6) ?
C4 C5 1.439(7) ?
C5 C6 1.344(8) ?
C5 H5 0.9300 ?
C6 C7 1.438(7) ?
C6 H6 0.9300 ?
C7 C8 1.400(7) ?
C7 C11 1.409(6) ?
C8 C9 1.350(8) ?
C8 H8 0.9300 ?
C9 C10 1.392(6) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C11 C12 1.425(6) ?
C13 C14 1.396(6) ?
C13 H13 0.9300 ?
C14 C15 1.352(7) ?
C14 H14 0.9300 ?
C15 C16 1.409(7) ?
C15 H15 0.9300 ?
C16 C24 1.391(5) ?
C16 C17 1.449(6) ?
C17 C18 1.344(7) ?
C17 H17 0.9300 ?
C18 C19 1.433(6) ?
C18 H18 0.9300 ?
C19 C23 1.399(5) ?
C19 C20 1.403(6) ?
C20 C21 1.358(6) ?
C20 H20 0.9300 ?
C21 C22 1.400(6) ?
C21 H21 0.9300 ?
C22 H22 0.9300 ?
C23 C24 1.431(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H15A Cl1 1_554 0.85(4) 2.38(2) 3.228(4) 177(5)
O1 H15B I1 1_455 0.86(5) 2.72(4) 3.523(5) 157(4)
C3 H3 O1 2_556 0.93 2.59 3.500(6) 165
C17 H17 O1 . 0.93 2.55 3.410(9) 153
