#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/01/8000122.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_8000122
loop_
_publ_author_name
'Niu, Yunyin'
'Song, Yinglin'
'Wang, Qingli'
'Guo, Xiaoling'
'Zhu, Yu'
'Hou, Hongwei'
_publ_section_title
;
 Synthesis, Crystal Structure, and Optical Limiting Effect of a Cu(I)
 Coordination Polymeric Cluster Bridged by Chiral-carbon Skeleton
 Bipyridyl Ligand
;
_journal_issue                   6
_journal_name_full               'Chemistry Letters'
_journal_page_first              650
_journal_paper_doi               10.1246/cl.2006.650
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C16 H24 Cu I N2 O4 S'
_chemical_formula_weight         530.87
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.424(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.122(2)
_cell_length_b                   18.499(2)
_cell_length_c                   7.2538(8)
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.81
_cell_volume                     2565.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7557
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  0.6510
_exptl_absorpt_correction_T_min  0.4989
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pale
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3012
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1189P)²+2.0540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                2602
_reflns_number_total             3012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-650sup1.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2565.1(5)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               8000122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_group
C8 C 0.2932(6) 0.5000 0.7887(15) 0.109(4) Uani 1 2 d SD 1
C9 C 0.2092(8) 0.5000 1.0823(19) 0.133(5) Uani 1 2 d SD 1
O2 O 0.1885(7) 0.4102(6) 0.829(2) 0.136(5) Uani 0.50 1 d P 1
S2 S 0.2463(2) 0.4415(2) 0.9316(6) 0.1049(12) Uani 0.50 1 d PD 1
O1 O 0.3140(2) 0.2271(3) 0.3295(5) 0.0795(11) Uani 1 1 d . .
H1 H 0.3047 0.1878 0.2829 0.119 Uiso 1 1 calc R .
I1 I 0.421628(18) 0.5000 1.23182(5) 0.04896(18) Uani 1 2 d S .
Cu1 Cu 0.5000 0.42453(4) 1.0000 0.0499(2) Uani 1 2 d S .
N1 N 0.42935(19) 0.3634(2) 0.8488(5) 0.0508(8) Uani 1 1 d . .
C1 C 0.3355(3) 0.2772(3) 0.6319(6) 0.0632(12) Uani 1 1 d . .
C2 C 0.3346(3) 0.2781(4) 0.8259(6) 0.0738(16) Uani 1 1 d . .
H2 H 0.3021 0.2503 0.8875 0.089 Uiso 1 1 calc R .
C3 C 0.3820(3) 0.3201(3) 0.9249(6) 0.0627(12) Uani 1 1 d . .
H3 H 0.3809 0.3182 1.0529 0.075 Uiso 1 1 calc R .
C4 C 0.4281(3) 0.3660(3) 0.6653(7) 0.0670(13) Uani 1 1 d . .
H4 H 0.4593 0.3968 0.6080 0.080 Uiso 1 1 calc R .
C5 C 0.3822(3) 0.3249(4) 0.5537(6) 0.0825(19) Uani 1 1 d . .
H5 H 0.3830 0.3296 0.4261 0.099 Uiso 1 1 calc R .
C6 C 0.2856(3) 0.2306(3) 0.5105(7) 0.0672(13) Uani 1 1 d . .
C7 C 0.2781(3) 0.1570(3) 0.5983(9) 0.0796(17) Uani 1 1 d . .
H7A H 0.2541 0.1251 0.5136 0.119 Uiso 1 1 calc R .
H7B H 0.2517 0.1613 0.7087 0.119 Uiso 1 1 calc R .
H7C H 0.3236 0.1378 0.6283 0.119 Uiso 1 1 calc R .
O3 O 0.4999(18) 0.168(2) 1.212(5) 0.165(12) Uiso 0.25 1 d P .
O4 O 0.471(2) 0.125(2) 0.902(5) 0.185(14) Uiso 0.25 1 d P .
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'
S S 0.1246 0.1234 '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
S2 C8 S2 76.0(5) 6_565 .
S2 C9 S2 78.8(6) . 6_565
O2 S2 C9 105.1(7) . .
O2 S2 C8 109.9(8) . .
C9 S2 C8 102.3(4) . .
O2 S2 S2 113.7(6) . 6_565
C9 S2 S2 50.6(3) . 6_565
C8 S2 S2 52.0(2) . 6_565
C6 O1 H1 109.5 . .
Cu1 I1 Cu1 62.96(3) 5_667 .
N1 Cu1 N1 113.3(2) . 2_657
N1 Cu1 I1 108.82(10) . 5_667
N1 Cu1 I1 104.56(11) 2_657 5_667
N1 Cu1 I1 104.56(11) . .
N1 Cu1 I1 108.82(10) 2_657 .
I1 Cu1 I1 117.04(3) 5_667 .
N1 Cu1 Cu1 123.34(11) . 5_667
N1 Cu1 Cu1 123.34(11) 2_657 5_667
I1 Cu1 Cu1 58.521(15) 5_667 5_667
I1 Cu1 Cu1 58.521(15) . 5_667
C4 N1 C3 116.0(4) . .
C4 N1 Cu1 120.5(3) . .
C3 N1 Cu1 123.4(3) . .
C5 C1 C2 115.2(4) . .
C5 C1 C6 121.1(4) . .
C2 C1 C6 123.7(4) . .
C3 C2 C1 120.2(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
N1 C3 C2 124.3(4) . .
N1 C3 H3 117.8 . .
C2 C3 H3 117.8 . .
N1 C4 C5 123.5(4) . .
N1 C4 H4 118.2 . .
C5 C4 H4 118.2 . .
C1 C5 C4 120.6(4) . .
C1 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
O1 C6 C7 112.8(5) . .
O1 C6 C6 106.5(5) . 7_556
C7 C6 C6 111.6(5) . 7_556
O1 C6 C1 107.7(4) . .
C7 C6 C1 109.0(4) . .
C6 C6 C1 109.2(6) 7_556 .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O3 O4 O4 104(3) 2_657 2_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C8 S2 1.760(9) 6_565
C8 S2 1.760(9) .
C9 S2 1.705(10) .
C9 S2 1.705(10) 6_565
O2 S2 1.437(12) .
S2 S2 2.166(7) 6_565
O1 C6 1.435(7) .
O1 H1 0.8200 .
I1 Cu1 2.6736(5) 5_667
I1 Cu1 2.6736(5) .
Cu1 N1 2.057(3) .
Cu1 N1 2.057(3) 2_657
Cu1 I1 2.6736(5) 5_667
Cu1 Cu1 2.7922(15) 5_667
N1 C4 1.332(6) .
N1 C3 1.338(6) .
C1 C5 1.386(7) .
C1 C2 1.407(6) .
C1 C6 1.545(6) .
C2 C3 1.382(6) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.404(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.512(8) .
C6 C6 1.541(12) 7_556
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
O3 O4 1.28(5) 2_657
O4 O3 1.28(5) 2_657
O4 O4 1.78(7) 2_657
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S2 C9 S2 O2 -108.5(8) 6_565 .
S2 C9 S2 C8 6.2(7) 6_565 .
S2 C8 S2 O2 105.1(6) 6_565 .
S2 C8 S2 C9 -6.1(7) 6_565 .
Cu1 I1 Cu1 N1 -120.45(11) 5_667 .
Cu1 I1 Cu1 N1 118.18(12) 5_667 2_657
Cu1 I1 Cu1 I1 0.0 5_667 5_667
N1 Cu1 N1 C4 -116.0(4) 2_657 .
I1 Cu1 N1 C4 -0.2(4) 5_667 .
I1 Cu1 N1 C4 125.6(4) . .
Cu1 Cu1 N1 C4 64.0(4) 5_667 .
N1 Cu1 N1 C3 64.9(4) 2_657 .
I1 Cu1 N1 C3 -179.2(4) 5_667 .
I1 Cu1 N1 C3 -53.4(4) . .
Cu1 Cu1 N1 C3 -115.1(4) 5_667 .
C5 C1 C2 C3 -5.1(9) . .
C6 C1 C2 C3 178.7(6) . .
C4 N1 C3 C2 1.6(9) . .
Cu1 N1 C3 C2 -179.3(5) . .
C1 C2 C3 N1 2.1(10) . .
C3 N1 C4 C5 -2.1(9) . .
Cu1 N1 C4 C5 178.8(5) . .
C2 C1 C5 C4 4.7(10) . .
C6 C1 C5 C4 -179.0(6) . .
N1 C4 C5 C1 -1.2(11) . .
C5 C1 C6 O1 20.3(8) . .
C2 C1 C6 O1 -163.6(6) . .
C5 C1 C6 C7 143.0(6) . .
C2 C1 C6 C7 -41.0(8) . .
C5 C1 C6 C6 -94.9(7) . 7_556
C2 C1 C6 C6 81.1(8) . 7_556
