#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:51:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179158 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311905.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311905
loop_
_publ_author_name
'Guanghua Li'
'Zhan Shi'
'Xiaomin Liu'
'Zhimin Dai'
'Shouhua Feng'
_publ_contact_author
;
      Feng,Shouhua
      College of Chemistry
      Jilin University
      Changchun, 130012
      P. R. China
;
_publ_section_title
;
 Low-Dimensional Hybrid Copper Halides with Novel D6R Cu6I6 Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6884
_journal_page_last               6886
_journal_paper_doi               10.1021/ic049164x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C10 H8 Cu4 I4 N2'
_chemical_formula_sum            'C10 H8 Cu4 I4 N2'
_chemical_formula_weight         917.94
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.722(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6242(7)
_cell_length_b                   4.1976(2)
_cell_length_c                   31.498(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1775.47(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8794
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.670
_exptl_absorpt_correction_T_max  0.3479
_exptl_absorpt_correction_T_min  0.1961
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Black red'
_exptl_crystal_density_diffrn    3.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.004
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0455
_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)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                1809
_reflns_number_total             3035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049164xsi20040902_095703_1.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1775.48(18)
_cod_database_code               4311905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.00986(11) -0.1278(4) 0.08870(6) 0.0414(4) Uani 1 1 d . . .
Cu2 Cu 0.27222(12) 0.4050(4) 0.12994(6) 0.0501(5) Uani 1 1 d . . .
Cu3 Cu 0.41826(13) 0.9026(4) 0.14355(6) 0.0515(5) Uani 1 1 d . . .
Cu4 Cu 0.42446(12) 0.9090(4) 0.24281(6) 0.0474(5) Uani 1 1 d . . .
I1 I 0.11142(6) 0.36436(17) 0.07298(3) 0.0327(2) Uani 1 1 d . . .
I2 I 0.26144(6) 0.90694(18) 0.18436(3) 0.0319(2) Uani 1 1 d . . .
I3 I 0.43687(6) 0.40386(18) 0.09568(3) 0.0352(2) Uani 1 1 d . . .
I4 I 0.41472(6) 1.40939(17) 0.29394(3) 0.0314(2) Uani 1 1 d . . .
N1 N -0.1385(8) -0.059(2) 0.0617(4) 0.036(3) Uani 1 1 d . . .
N2 N -0.0606(7) -0.298(2) 0.1377(3) 0.030(2) Uani 1 1 d . . .
C1 C -0.1717(12) 0.092(3) 0.0242(5) 0.052(4) Uani 1 1 d . . .
H1 H -0.1254 0.1565 0.0075 0.080 Uiso 1 1 calc . . .
C2 C -0.2682(14) 0.152(4) 0.0099(6) 0.076(5) Uani 1 1 d . . .
H2 H -0.2890 0.2565 -0.0160 0.080 Uiso 1 1 calc . . .
C3 C -0.3380(12) 0.047(4) 0.0363(6) 0.072(5) Uani 1 1 d . . .
H3 H -0.4057 0.0832 0.0273 0.080 Uiso 1 1 calc . . .
C4 C -0.3068(10) -0.103(4) 0.0744(6) 0.063(5) Uani 1 1 d . . .
H4 H -0.3519 -0.1666 0.0919 0.080 Uiso 1 1 calc . . .
C5 C -0.2039(9) -0.160(3) 0.0865(4) 0.039(3) Uani 1 1 d . . .
C6 C -0.1631(9) -0.320(3) 0.1271(4) 0.035(3) Uani 1 1 d . . .
C7 C -0.2147(10) -0.483(3) 0.1546(5) 0.051(4) Uani 1 1 d . . .
H7 H -0.2837 -0.4970 0.1478 0.080 Uiso 1 1 calc . . .
C8 C -0.1673(14) -0.624(3) 0.1909(5) 0.060(4) Uani 1 1 d . . .
H8 H -0.2036 -0.7384 0.2082 0.080 Uiso 1 1 calc . . .
C9 C -0.0656(12) -0.598(4) 0.2024(5) 0.063(5) Uani 1 1 d . . .
H9 H -0.0318 -0.6811 0.2281 0.080 Uiso 1 1 calc . . .
C10 C -0.0172(10) -0.444(3) 0.1741(5) 0.048(4) Uani 1 1 d . . .
H10 H 0.0520 -0.4387 0.1804 0.080 Uiso 1 1 calc . . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 79.2(4) . . ?
N1 Cu1 I1 109.0(3) . . ?
N2 Cu1 I1 138.4(3) . . ?
N1 Cu1 I1 122.9(3) . 1_545 ?
N2 Cu1 I1 100.7(3) . 1_545 ?
I1 Cu1 I1 107.23(6) . 1_545 ?
I1 Cu2 I3 113.13(7) . . ?
I1 Cu2 I2 104.83(6) . 1_545 ?
I3 Cu2 I2 113.23(6) . 1_545 ?
I1 Cu2 I2 110.85(6) . . ?
I3 Cu2 I2 113.30(6) . . ?
I2 Cu2 I2 100.52(7) 1_545 . ?
I1 Cu2 Cu3 129.46(8) . . ?
I3 Cu2 Cu3 56.50(5) . . ?
I2 Cu2 Cu3 125.11(8) 1_545 . ?
I2 Cu2 Cu3 56.94(5) . . ?
I1 Cu2 Cu3 122.44(8) . 1_545 ?
I3 Cu2 Cu3 56.50(5) . 1_545 ?
I2 Cu2 Cu3 56.89(5) 1_545 1_545 ?
I2 Cu2 Cu3 125.40(8) . 1_545 ?
Cu3 Cu2 Cu3 93.82(7) . 1_545 ?
I3 Cu3 I3 106.39(7) . 1_565 ?
I3 Cu3 I2 116.45(7) . . ?
I3 Cu3 I2 115.67(7) 1_565 . ?
I3 Cu3 I4 105.79(6) . 2_645 ?
I3 Cu3 I4 104.76(6) 1_565 2_645 ?
I2 Cu3 I4 106.73(7) . 2_645 ?
I3 Cu3 Cu2 57.54(5) . . ?
I3 Cu3 Cu2 129.05(9) 1_565 . ?
I2 Cu3 Cu2 59.06(5) . . ?
I4 Cu3 Cu2 125.79(7) 2_645 . ?
I3 Cu3 Cu2 129.16(9) . 1_565 ?
I3 Cu3 Cu2 57.27(5) 1_565 1_565 ?
I2 Cu3 Cu2 58.58(5) . 1_565 ?
I4 Cu3 Cu2 124.53(7) 2_645 1_565 ?
Cu2 Cu3 Cu2 93.82(7) . 1_565 ?
I2 Cu4 I4 110.91(7) . 2_645 ?
I2 Cu4 I4 107.34(6) . 1_545 ?
I4 Cu4 I4 113.26(7) 2_645 1_545 ?
I2 Cu4 I4 107.64(6) . . ?
I4 Cu4 I4 113.18(6) 2_645 . ?
I4 Cu4 I4 104.06(7) 1_545 . ?
I2 Cu4 Cu4 126.84(8) . 2_655 ?
I4 Cu4 Cu4 56.86(7) 2_645 2_655 ?
I4 Cu4 Cu4 125.33(10) 1_545 2_655 ?
I4 Cu4 Cu4 56.32(4) . 2_655 ?
I2 Cu4 Cu4 126.49(8) . 2_645 ?
I4 Cu4 Cu4 56.92(7) 2_645 2_645 ?
I4 Cu4 Cu4 56.34(4) 1_545 2_645 ?
I4 Cu4 Cu4 125.35(10) . 2_645 ?
Cu4 Cu4 Cu4 91.86(9) 2_655 2_645 ?
Cu1 I1 Cu2 109.74(6) . . ?
Cu1 I1 Cu1 107.23(6) . 1_565 ?
Cu2 I1 Cu1 103.06(6) . 1_565 ?
Cu4 I2 Cu3 71.83(6) . . ?
Cu4 I2 Cu2 107.98(6) . 1_565 ?
Cu3 I2 Cu2 64.54(5) . 1_565 ?
Cu4 I2 Cu2 108.20(6) . . ?
Cu3 I2 Cu2 64.00(5) . . ?
Cu2 I2 Cu2 100.52(7) 1_565 . ?
Cu3 I3 Cu3 106.39(7) . 1_545 ?
Cu3 I3 Cu2 65.97(6) . . ?
Cu3 I3 Cu2 66.23(6) 1_545 . ?
Cu4 I4 Cu4 66.80(5) 2_655 1_565 ?
Cu4 I4 Cu4 66.77(5) 2_655 . ?
Cu4 I4 Cu4 104.06(7) 1_565 . ?
Cu4 I4 Cu3 70.52(6) 2_655 2_655 ?
Cu4 I4 Cu3 108.79(6) 1_565 2_655 ?
Cu4 I4 Cu3 107.79(6) . 2_655 ?
C1 N1 C5 119.8(12) . . ?
C1 N1 Cu1 125.7(10) . . ?
C5 N1 Cu1 114.4(9) . . ?
C10 N2 C6 117.2(10) . . ?
C10 N2 Cu1 126.7(8) . . ?
C6 N2 Cu1 114.6(8) . . ?
C2 C1 N1 123.2(15) . . ?
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
C1 C2 C3 117.2(17) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 120.9(15) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 117.8(15) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 120.9(14) . . ?
N1 C5 C6 117.2(11) . . ?
C4 C5 C6 121.8(13) . . ?
N2 C6 C7 118.7(13) . . ?
N2 C6 C5 113.5(11) . . ?
C7 C6 C5 127.8(12) . . ?
C8 C7 C6 121.6(13) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 120.3(14) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 116.4(16) . . ?
C10 C9 H9 121.8 . . ?
C8 C9 H9 121.8 . . ?
N2 C10 C9 125.7(13) . . ?
N2 C10 H10 117.2 . . ?
C9 C10 H10 117.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.076(10) . ?
Cu1 N2 2.077(9) . ?
Cu1 I1 2.5805(17) . ?
Cu1 I1 2.6335(18) 1_545 ?
Cu2 I1 2.592(2) . ?
Cu2 I3 2.6483(19) . ?
Cu2 I2 2.7232(19) 1_545 ?
Cu2 I2 2.736(2) . ?
Cu2 Cu3 2.867(2) . ?
Cu2 Cu3 2.881(2) 1_545 ?
Cu3 I3 2.6172(19) . ?
Cu3 I3 2.6254(19) 1_565 ?
Cu3 I2 2.6729(19) . ?
Cu3 I4 2.746(2) 2_645 ?
Cu3 Cu2 2.881(2) 1_565 ?
Cu4 I2 2.6347(19) . ?
Cu4 I4 2.6452(19) 2_645 ?
Cu4 I4 2.6612(19) 1_545 ?
Cu4 I4 2.6634(19) . ?
Cu4 Cu4 2.921(2) 2_655 ?
Cu4 Cu4 2.921(2) 2_645 ?
I1 Cu1 2.6335(18) 1_565 ?
I2 Cu2 2.7232(19) 1_565 ?
I3 Cu3 2.6254(19) 1_545 ?
I4 Cu4 2.6452(19) 2_655 ?
I4 Cu4 2.6611(19) 1_565 ?
I4 Cu3 2.746(2) 2_655 ?
N1 C1 1.348(17) . ?
N1 C5 1.349(15) . ?
N2 C10 1.344(16) . ?
N2 C6 1.384(14) . ?
C1 C2 1.34(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.43(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.410(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.468(17) . ?
C6 C7 1.386(18) . ?
C7 C8 1.35(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(18) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
