#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:31:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179533 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500257.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_4500257
loop_
_publ_author_name
'Zhang, Ying'
'He, Xinwei'
'Zhang, Jian'
'Feng, Pingyun'
_publ_section_title
;
 CuI Cluster-Based Organic Frameworks with Unusual 4- and 5-Connected
 Topologies
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              29
_journal_paper_doi               10.1021/cg101321u
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C20 H36 Cu8 I6 N8'
_chemical_formula_weight         1658.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   15.22290(10)
_cell_length_b                   15.22290(10)
_cell_length_c                   6.88620(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1381.99(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4853
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    6.384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             762
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .09
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0658P)²+10.0541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                698
_reflns_number_total             921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101321u_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_original_sg_symbol_H-M      P-3m1
_cod_database_code               4500257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
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
C4 C 0.108(3) 0.5542(15) -0.113(6) 0.115(12) Uiso 0.67 2 d SP
C3 C 0.0856(19) 0.4606(19) -0.035(3) 0.067(6) Uiso 0.50 1 d P
C2 C 0.020(3) 0.428(3) 0.145(5) 0.013(8) Uiso 0.17 1 d P
C1 C 0.005(3) 0.5027(17) 0.235(7) 0.211(17) Uiso 1 2 d S
C5 C 0.3333 0.6667 0.860(2) 0.028(5) Uani 1 6 d S
N2 N 0.3333 0.6667 1.018(4) 0.056(6) Uani 1 6 d S
N1 N 0.0857(9) 0.5429(4) 0.0957(14) 0.048(3) Uani 1 2 d S
I1 I 0.23509(4) 0.47017(8) 0.46309(12) 0.0507(4) Uani 1 2 d S
Cu2 Cu 0.22046(14) 0.61023(7) 0.2472(2) 0.0488(6) Uani 1 2 d S
Cu3 Cu 0.3333 0.6667 0.5806(4) 0.0561(9) Uani 1 6 d S
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
C3 C4 C3 128(4) 12_565 .
C3 C4 N1 65.2(19) 12_565 .
C3 C4 N1 65.2(19) . .
C3 C4 C1 90(2) 12_565 7_565
C3 C4 C1 90(2) . 7_565
N1 C4 C1 107(3) . 7_565
C4 C3 C2 116(3) . .
C4 C3 N1 59.7(19) . .
C2 C3 N1 61.2(18) . .
C4 C3 C2 90(3) . 6
C2 C3 C2 84(2) . 6
N1 C3 C2 106(2) . 6
C1 C2 C3 116(3) . .
C1 C2 N1 58(2) . .
C3 C2 N1 60.3(18) . .
C1 C2 C3 96(3) . 6
C3 C2 C3 96(2) . 6
N1 C2 C3 113(3) . 6
C2 C1 C2 125(5) . 12_565
C2 C1 N1 67(3) . .
C2 C1 N1 67(3) 12_565 .
C2 C1 C4 84(3) . 7_565
C2 C1 C4 84(3) 12_565 7_565
N1 C1 C4 109(3) . 7_565
N2 C5 Cu3 180.000(16) . .
C5 N2 Cu2 136.7(5) . 3_566
C5 N2 Cu2 136.7(5) . 1_556
Cu2 N2 Cu2 72.9(7) 3_566 1_556
C5 N2 Cu2 136.7(5) . 2_666
Cu2 N2 Cu2 72.9(7) 3_566 2_666
Cu2 N2 Cu2 72.9(7) 1_556 2_666
C1 N1 C4 144(2) . .
C1 N1 C3 113.0(14) . 12_565
C4 N1 C3 55.1(10) . 12_565
C1 N1 C3 113.0(14) . .
C4 N1 C3 55.1(10) . .
C3 N1 C3 108.5(19) 12_565 .
C1 N1 C2 55.8(15) . 12_565
C4 N1 C2 109.1(17) . 12_565
C3 N1 C2 58.6(16) 12_565 12_565
C3 N1 C2 140.7(18) . 12_565
C1 N1 C2 55.8(15) . .
C4 N1 C2 109.1(17) . .
C3 N1 C2 140.7(18) 12_565 .
C3 N1 C2 58.6(16) . .
C2 N1 C2 106(3) 12_565 .
C1 N1 Cu2 107(2) . .
C4 N1 Cu2 108.6(18) . .
C3 N1 Cu2 107.3(11) 12_565 .
C3 N1 Cu2 107.3(11) . .
C2 N1 Cu2 112.0(15) 12_565 .
C2 N1 Cu2 112.0(15) . .
Cu2 I1 Cu2 57.06(8) . 2_665
Cu2 I1 Cu3 60.73(6) . .
Cu2 I1 Cu3 60.73(6) 2_665 .
N1 Cu2 N2 102.9(5) . 1_554
N1 Cu2 Cu2 138.31(19) . 3_565
N2 Cu2 Cu2 53.5(4) 1_554 3_565
N1 Cu2 Cu2 138.31(19) . 2_665
N2 Cu2 Cu2 53.5(4) 1_554 2_665
Cu2 Cu2 Cu2 60.0 3_565 2_665
N1 Cu2 I1 109.92(14) . 3_565
N2 Cu2 I1 110.6(2) 1_554 3_565
Cu2 Cu2 I1 61.47(4) 3_565 3_565
Cu2 Cu2 I1 110.72(4) 2_665 3_565
N1 Cu2 I1 109.92(14) . .
N2 Cu2 I1 110.6(2) 1_554 .
Cu2 Cu2 I1 110.72(4) 3_565 .
Cu2 Cu2 I1 61.47(4) 2_665 .
I1 Cu2 I1 112.50(6) 3_565 .
N1 Cu2 Cu3 153.4(3) . .
N2 Cu2 Cu3 103.7(5) 1_554 .
Cu2 Cu2 Cu3 61.90(4) 3_565 .
Cu2 Cu2 Cu3 61.90(4) 2_665 .
I1 Cu2 Cu3 59.92(3) 3_565 .
I1 Cu2 Cu3 59.92(3) . .
C5 Cu3 I1 107.35(5) . 3_565
C5 Cu3 I1 107.35(5) . .
I1 Cu3 I1 111.51(5) 3_565 .
C5 Cu3 I1 107.35(5) . 2_665
I1 Cu3 I1 111.51(5) 3_565 2_665
I1 Cu3 I1 111.51(5) . 2_665
C5 Cu3 Cu2 147.05(5) . .
I1 Cu3 Cu2 59.35(4) 3_565 .
I1 Cu3 Cu2 59.35(4) . .
I1 Cu3 Cu2 105.60(9) 2_665 .
C5 Cu3 Cu2 147.05(5) . 3_565
I1 Cu3 Cu2 59.35(4) 3_565 3_565
I1 Cu3 Cu2 105.60(9) . 3_565
I1 Cu3 Cu2 59.35(4) 2_665 3_565
Cu2 Cu3 Cu2 56.20(8) . 3_565
C5 Cu3 Cu2 147.05(5) . 2_665
I1 Cu3 Cu2 105.60(9) 3_565 2_665
I1 Cu3 Cu2 59.35(4) . 2_665
I1 Cu3 Cu2 59.35(4) 2_665 2_665
Cu2 Cu3 Cu2 56.20(8) . 2_665
Cu2 Cu3 Cu2 56.20(8) 3_565 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C4 C3 1.39(3) 12_565
C4 C3 1.39(3) .
C4 N1 1.47(4) .
C4 C1 1.72(5) 7_565
C3 C2 1.51(4) .
C3 N1 1.54(3) .
C3 C2 1.58(5) 6
C2 C1 1.40(4) .
C2 N1 1.55(4) .
C2 C3 1.58(5) 6
C1 C2 1.40(4) 12_565
C1 N1 1.43(5) .
C1 C4 1.72(5) 7_565
C5 N2 1.09(3) .
C5 Cu3 1.925(17) .
N2 Cu2 2.169(18) 3_566
N2 Cu2 2.169(18) 1_556
N2 Cu2 2.169(18) 2_666
N1 C3 1.54(3) 12_565
N1 C2 1.55(4) 12_565
N1 Cu2 2.060(11) .
I1 Cu2 2.6981(11) .
I1 Cu2 2.6981(11) 2_665
I1 Cu3 2.7139(13) .
Cu2 N2 2.169(18) 1_554
Cu2 Cu2 2.577(3) 3_565
Cu2 Cu2 2.577(3) 2_665
Cu2 I1 2.6981(11) 3_565
Cu2 Cu3 2.736(3) .
Cu3 I1 2.7139(13) 3_565
Cu3 I1 2.7139(13) 2_665
Cu3 Cu2 2.736(3) 3_565
Cu3 Cu2 2.736(3) 2_665
