#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/01/2210138.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_2210138
loop_
_publ_author_name
'Zhi-Gang Zhang'
'Xin-Dian Dong'
'Yan-Ping Li'
'Xiao-Hua Pu'
'Fangjun Huo'
'Miaoli Zhu'
_publ_section_title
;
 Di-μ-iodoacetato-bis[(2,2'-bipyridyl)(iodoacetato)copper(II)]
 hemihydrate
;
_journal_coeditor_code           BX2016
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2326
_journal_page_last               m2327
_journal_paper_doi               10.1107/S1600536806033599
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C2 H2 I O2)4 (C10 H8 N2)2], 0.5 H2 O'
_chemical_formula_moiety         'C28 H24 Cu2 I4 N4 O8, 0.5 H2 O'
_chemical_formula_sum            'C28 H26 Cu2 I4 N4 O9'
_chemical_formula_weight         1197.21
_chemical_name_systematic
;
Di-μ-iodoacetato-bis[(2,2'-bipyridyl)(iodoacetato)copper(II)] hemihydrate
;
_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                93.485(4)
_cell_angle_beta                 107.740(5)
_cell_angle_gamma                95.205(4)
_cell_formula_units_Z            1
_cell_length_a                   9.447(3)
_cell_length_b                   9.631(4)
_cell_length_c                   10.410(4)
_cell_measurement_reflns_used    2929
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.28
_cell_volume                     894.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3664
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.694
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.986
_refine_ls_extinction_coef       0.0058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0468
_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)+(0.0585P)²+4.6211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2745
_reflns_number_total             3076
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bx2016.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               2210138
_cod_database_fobs_code          2210138
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
C C1 0.2604(8) -0.1936(7) 0.0301(7) 0.0422(16) Uani d . 1
H H1 0.2075 -0.2008 0.0920 0.051 Uiso calc R 1
C C2 0.3350(8) -0.3041(7) 0.0058(8) 0.0429(16) Uani d . 1
H H2 0.3325 -0.3844 0.0508 0.051 Uiso calc R 1
C C3 0.4131(8) -0.2936(7) -0.0858(8) 0.0452(17) Uani d . 1
H H3 0.4635 -0.3672 -0.1040 0.054 Uiso calc R 1
C C4 0.4160(8) -0.1729(8) -0.1508(8) 0.0435(16) Uani d . 1
H H4 0.4693 -0.1639 -0.2123 0.052 Uiso calc R 1
C C5 0.3383(6) -0.0651(6) -0.1229(6) 0.0318(13) Uani d . 1
C C6 0.3319(7) 0.0683(7) -0.1856(6) 0.0343(14) Uani d . 1
C C7 0.4028(8) 0.1029(8) -0.2802(7) 0.0431(16) Uani d . 1
H H7 0.4592 0.0403 -0.3083 0.052 Uiso calc R 1
C C8 0.3885(10) 0.2317(9) -0.3324(8) 0.056(2) Uani d . 1
H H8 0.4363 0.2568 -0.3950 0.067 Uiso calc R 1
C C9 0.3031(9) 0.3221(8) -0.2909(8) 0.0495(18) Uani d . 1
H H9 0.2910 0.4084 -0.3258 0.059 Uiso calc R 1
C C10 0.2354(8) 0.2820(7) -0.1962(7) 0.0442(16) Uani d . 1
H H10 0.1781 0.3431 -0.1673 0.053 Uiso calc R 1
C C11 0.1762(7) 0.0379(7) 0.2564(7) 0.0366(14) Uani d . 1
C C12 0.1623(9) 0.3627(7) 0.1112(7) 0.0450(17) Uani d . 1
C C13 0.0788(12) 0.4608(9) 0.1710(9) 0.063(2) Uani d . 1
H H13B -0.0102 0.4794 0.1009 0.076 Uiso calc R 1
H H13A 0.1415 0.5491 0.2045 0.076 Uiso calc R 1
C C14 0.1150(8) -0.0026(8) 0.3695(7) 0.0443(16) Uani d . 1
H H14A 0.0066 -0.0175 0.3361 0.053 Uiso calc R 1
H H14B 0.1449 0.0718 0.4428 0.053 Uiso calc R 1
Cu Cu1 0.16059(8) 0.09108(8) -0.00409(8) 0.0331(2) Uani d . 1
I I1 0.01618(7) 0.37525(6) 0.33228(5) 0.0583(2) Uani d . 1
I I2 0.20248(9) -0.19151(6) 0.44062(6) 0.0730(3) Uani d . 1
N N1 0.2495(6) 0.1577(6) -0.1446(5) 0.0350(12) Uani d . 1
N N2 0.2617(6) -0.0763(5) -0.0326(5) 0.0346(12) Uani d . 1
O O1 0.0843(5) 0.0122(5) 0.1361(4) 0.0381(10) Uani d . 1
O O2 0.0810(6) 0.2637(5) 0.0287(5) 0.0447(11) Uani d . 1
O O3 0.3042(6) 0.0930(6) 0.2836(6) 0.0570(14) Uani d . 1
O O4 0.2989(7) 0.3843(7) 0.1421(7) 0.0676(16) Uani d . 1
O O5W 0.5107(14) 0.3883(11) 0.4079(10) 0.056(3) Uani d P 0.50
H H51 0.4937 0.4324 0.3415 0.067 Uiso d PR 0.50
H H52 0.5156 0.3105 0.3958 0.067 Uiso d PR 0.50
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 C2 . 122.2(7) ?
N2 C1 H1 . 118.9 ?
C2 C1 H1 . 118.9 ?
C3 C2 C1 . 119.0(7) ?
C3 C2 H2 . 120.5 ?
C1 C2 H2 . 120.5 ?
C2 C3 C4 . 119.5(7) ?
C2 C3 H3 . 120.2 ?
C4 C3 H3 . 120.2 ?
C3 C4 C5 . 119.0(7) ?
C3 C4 H4 . 120.5 ?
C5 C4 H4 . 120.5 ?
N2 C5 C4 . 121.1(6) ?
N2 C5 C6 . 114.5(5) ?
C4 C5 C6 . 124.4(6) ?
N1 C6 C7 . 121.0(6) ?
N1 C6 C5 . 114.6(5) ?
C7 C6 C5 . 124.5(6) ?
C8 C7 C6 . 119.3(7) ?
C8 C7 H7 . 120.4 ?
C6 C7 H7 . 120.4 ?
C9 C8 C7 . 119.5(7) ?
C9 C8 H8 . 120.3 ?
C7 C8 H8 . 120.3 ?
C8 C9 C10 . 118.6(7) ?
C8 C9 H9 . 120.7 ?
C10 C9 H9 . 120.7 ?
N1 C10 C9 . 122.2(7) ?
N1 C10 H10 . 118.9 ?
C9 C10 H10 . 118.9 ?
O3 C11 O1 . 124.6(6) ?
O3 C11 C14 . 119.8(6) ?
O1 C11 C14 . 115.6(6) ?
O4 C12 O2 . 125.3(7) ?
O4 C12 C13 . 119.6(8) ?
O2 C12 C13 . 115.1(7) ?
C12 C13 I1 . 111.5(5) ?
C12 C13 H13B . 109.3 ?
I1 C13 H13B . 109.3 ?
C12 C13 H13A . 109.3 ?
I1 C13 H13A . 109.3 ?
H13B C13 H13A . 108.0 ?
C11 C14 I2 . 108.2(5) ?
C11 C14 H14A . 110.1 ?
I2 C14 H14A . 110.1 ?
C11 C14 H14B . 110.1 ?
I2 C14 H14B . 110.1 ?
H14A C14 H14B . 108.4 ?
O2 Cu1 O1 . 88.3(2) y
O2 Cu1 N2 . 174.6(2) y
O1 Cu1 N2 . 94.3(2) y
O2 Cu1 N1 . 96.4(2) y
O1 Cu1 N1 . 175.0(2) y
N2 Cu1 N1 . 80.8(2) y
O2 Cu1 O1 2 90.21(19) y
O1 Cu1 O1 2 78.46(18) y
N2 Cu1 O1 2 94.95(19) y
N1 Cu1 O1 2 102.97(19) y
C10 N1 C6 . 119.4(6) ?
C10 N1 Cu1 . 125.5(5) ?
C6 N1 Cu1 . 115.1(4) ?
C1 N2 C5 . 119.2(6) ?
C1 N2 Cu1 . 125.8(5) ?
C5 N2 Cu1 . 115.0(4) ?
C11 O1 Cu1 . 113.6(4) ?
C11 O1 Cu1 2 144.8(4) ?
Cu1 O1 Cu1 2 101.54(18) ?
C12 O2 Cu1 . 120.9(5) ?
H51 O5W H52 . 116.5 ?
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
C1 N2 . 1.339(9) ?
C1 C2 . 1.380(10) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.376(11) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.383(11) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.390(9) ?
C4 H4 . 0.9300 ?
C5 N2 . 1.354(8) ?
C5 C6 . 1.474(9) ?
C6 N1 . 1.345(9) ?
C6 C7 . 1.389(9) ?
C7 C8 . 1.385(11) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.374(12) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.385(10) ?
C9 H9 . 0.9300 ?
C10 N1 . 1.342(9) ?
C10 H10 . 0.9300 ?
C11 O3 . 1.217(8) ?
C11 O1 . 1.282(8) ?
C11 C14 . 1.516(9) ?
C12 O4 . 1.226(10) ?
C12 O2 . 1.266(9) ?
C12 C13 . 1.505(11) ?
C13 I1 . 2.130(8) ?
C13 H13B . 0.9700 ?
C13 H13A . 0.9700 ?
C14 I2 . 2.146(7) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
Cu1 O2 . 1.939(5) y
Cu1 O1 . 1.976(4) y
Cu1 N2 . 1.998(5) y
Cu1 N1 . 2.006(5) y
Cu1 O1 2 2.390(5) y
O1 Cu1 2 2.390(5) y
O5W H51 . 0.8150 ?
O5W H52 . 0.7604 ?
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
_geom_hbond_publ_flag
C4 H4 O3 2_655 0.93 2.52 3.387(9) 154.9 y
C3 H3 O4 2_655 0.93 2.41 3.139(10) 134.8 y
C2 H2 O4 1_545 0.93 2.51 3.430(10) 172.0 y
O5W H52 O3 . 0.76 2.69 3.252(13) 131.9 y
O5W H51 O4 . 0.82 2.30 2.874(12) 127.4 y
