#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:47:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/76/7047681.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_7047681
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Wong, Ivy Hoi Ka'
'Zhang, Nan'
'Lin Ke, Karen'
'Lin, Ming'
'Young, David James'
'Hor, T. S. Andy'
_publ_section_title
;
 A new 3-D coordination polymer as a precursor for CuI-based
 thermoelectric composites.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16292
_journal_page_last               16298
_journal_paper_doi               10.1039/c8dt03219j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C16 H14 Cu2 I2 S2'
_chemical_formula_weight         651.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2018-09-12 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                115.9720(10)
_cell_angle_beta                 106.7240(10)
_cell_angle_gamma                94.8040(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3864(3)
_cell_length_b                   12.2916(4)
_cell_length_c                   12.5264(4)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.88
_cell_measurement_theta_min      2.97
_cell_volume                     949.67(6)
_computing_cell_refinement       'Bruker DUO'
_computing_data_collection       'Bruker DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEX DUO'
_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  0.0312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87927
_diffrn_reflns_theta_full        40.41
_diffrn_reflns_theta_max         40.41
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.702
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.4177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The crystal's faces were indexed using Face Indexing Software. 
Bruker AXS area detector scaling and absorption correction was performed using SADABS Software
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.812
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         11922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0298
_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)+(0.0369P)²+0.4989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                9742
_reflns_number_total             11922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt03219j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047681.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7047681
_diffrn_reflns_av_unetl/neti     0.0181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Cu1 Cu 0.38167(4) 0.88514(2) 0.44294(3) 0.04048(6) Uani 1 1 d .
Cu2 Cu 0.11476(4) 0.98666(3) 0.60089(2) 0.03875(5) Uani 1 1 d .
I1 I 0.496131(16) 0.966309(11) 0.304764(12) 0.03298(3) Uani 1 1 d .
I2 I -0.002959(16) 0.804894(10) 0.362916(10) 0.02998(3) Uani 1 1 d .
S1 S 0.51061(6) 0.71090(4) 0.41484(4) 0.03022(7) Uani 1 1 d .
S2 S -0.01627(6) 0.90915(4) 0.71168(4) 0.02905(7) Uani 1 1 d .
C1 C 0.1459(5) 0.4042(3) 0.0129(3) 0.0656(8) Uani 1 1 d .
H1A H 0.0745 0.3418 -0.0701 0.079 Uiso 1 1 calc R
C2 C 0.2875(5) 0.4998(3) 0.0352(3) 0.0619(7) Uani 1 1 d .
H2A H 0.3098 0.5023 -0.0332 0.074 Uiso 1 1 calc R
C3 C 0.1103(5) 0.4008(3) 0.1132(3) 0.0587(7) Uani 1 1 d .
H3A H 0.0154 0.3357 0.0981 0.070 Uiso 1 1 calc R
C4 C 0.3972(4) 0.5927(3) 0.1583(2) 0.0465(5) Uani 1 1 d .
H4A H 0.4944 0.6561 0.1727 0.056 Uiso 1 1 calc R
C5 C 0.2155(3) 0.4943(2) 0.2371(2) 0.0427(4) Uani 1 1 d .
H5A H 0.1890 0.4928 0.3047 0.051 Uiso 1 1 calc R
C6 C 0.3604(3) 0.59007(17) 0.26008(17) 0.0310(3) Uani 1 1 d .
C7 C 0.4399(3) 0.66637(17) 0.52024(19) 0.0364(4) Uani 1 1 d .
H7A H 0.5075 0.7317 0.6076 0.044 Uiso 1 1 calc R
H7B H 0.3011 0.6588 0.5014 0.044 Uiso 1 1 calc R
C8 C 0.4837(3) 0.54919(17) 0.50777(18) 0.0346(3) Uani 1 1 d .
C9 C 0.3402(6) 0.6457(4) 0.7772(4) 0.0701(9) Uani 1 1 d .
H9A H 0.4111 0.5904 0.7895 0.084 Uiso 1 1 calc R
C10 C 0.4119(6) 0.7707(4) 0.8551(4) 0.0847(13) Uani 1 1 d .
H10A H 0.5323 0.8003 0.9210 0.102 Uiso 1 1 calc R
C11 C 0.1626(5) 0.6020(3) 0.6807(4) 0.0612(8) Uani 1 1 d .
H11A H 0.1137 0.5166 0.6262 0.073 Uiso 1 1 calc R
C12 C 0.3096(4) 0.8550(3) 0.8383(3) 0.0639(8) Uani 1 1 d .
H12A H 0.3629 0.9403 0.8905 0.077 Uiso 1 1 calc R
C13 C 0.0550(4) 0.6843(2) 0.6637(3) 0.0464(5) Uani 1 1 d .
H13A H -0.0664 0.6541 0.5986 0.056 Uiso 1 1 calc R
C14 C 0.1287(3) 0.81129(17) 0.74376(17) 0.0310(3) Uani 1 1 d .
C15 C 0.0436(3) 1.04419(19) 0.86789(17) 0.0370(4) Uani 1 1 d .
H15A H 0.1794 1.0868 0.8990 0.044 Uiso 1 1 calc R
H15B H -0.0346 1.1015 0.8593 0.044 Uiso 1 1 calc R
C16 C 0.0113(4) 1.0128(2) 0.96108(18) 0.0413(4) Uani 1 1 d .
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'
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
S1 Cu1 I1 104.657(15) . .
S1 Cu1 I2 106.560(15) . .
I1 Cu1 I2 113.809(11) . .
S1 Cu1 I1 105.499(16) . 2_676
I1 Cu1 I1 118.931(10) . 2_676
I2 Cu1 I1 106.429(11) . 2_676
S1 Cu1 Cu1 120.80(2) . 2_676
I1 Cu1 Cu1 60.310(11) . 2_676
I2 Cu1 Cu1 132.417(17) . 2_676
I1 Cu1 Cu1 58.621(11) 2_676 2_676
S2 Cu2 I2 106.677(15) . .
S2 Cu2 I2 106.618(15) . 2_576
I2 Cu2 I2 116.606(10) . 2_576
S2 Cu2 I1 109.397(14) . 2_676
I2 Cu2 I1 106.951(10) . 2_676
I2 Cu2 I1 110.399(11) 2_576 2_676
S2 Cu2 Cu2 123.04(2) . 2_576
I2 Cu2 Cu2 58.372(10) . 2_576
I2 Cu2 Cu2 58.234(10) 2_576 2_576
I1 Cu2 Cu2 127.530(16) 2_676 2_576
Cu1 I1 Cu2 104.361(9) . 2_676
Cu1 I1 Cu1 61.069(10) . 2_676
Cu2 I1 Cu1 71.812(9) 2_676 2_676
Cu2 I2 Cu2 63.394(10) . 2_576
Cu2 I2 Cu1 72.594(10) . .
Cu2 I2 Cu1 101.131(9) 2_576 .
C6 S1 C7 103.60(9) . .
C6 S1 Cu1 105.28(6) . .
C7 S1 Cu1 102.20(6) . .
C14 S2 C15 103.55(9) . .
C14 S2 Cu2 107.25(6) . .
C15 S2 Cu2 104.20(7) . .
C3 C1 C2 119.9(3) . .
C1 C2 C4 120.8(3) . .
C1 C3 C5 120.2(3) . .
C2 C4 C6 119.4(3) . .
C3 C5 C6 120.1(2) . .
C5 C6 C4 119.6(2) . .
C5 C6 S1 123.88(15) . .
C4 C6 S1 116.47(17) . .
C8 C7 S1 112.58(14) . .
C8 C8 C7 177.3(3) 2_666 .
C10 C9 C11 119.4(3) . .
C9 C10 C12 121.4(3) . .
C9 C11 C13 120.4(3) . .
C14 C12 C10 119.4(3) . .
C14 C13 C11 119.8(3) . .
C12 C14 C13 119.6(2) . .
C12 C14 S2 123.84(18) . .
C13 C14 S2 116.52(16) . .
C16 C15 S2 113.50(16) . .
C16 C16 C15 178.6(3) 2_577 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.3435(5) .
Cu1 I1 2.6305(3) .
Cu1 I2 2.6599(3) .
Cu1 I1 2.6766(3) 2_676
Cu1 Cu1 2.6966(5) 2_676
Cu2 S2 2.3553(5) .
Cu2 I2 2.6426(3) .
Cu2 I2 2.6466(3) 2_576
Cu2 I1 2.6758(3) 2_676
Cu2 Cu2 2.7791(5) 2_576
I1 Cu2 2.6758(3) 2_676
I1 Cu1 2.6766(3) 2_676
I2 Cu2 2.6466(3) 2_576
S1 C6 1.777(2) .
S1 C7 1.8159(18) .
S2 C14 1.7737(19) .
S2 C15 1.8203(19) .
C1 C3 1.372(5) .
C1 C2 1.375(5) .
C2 C4 1.387(4) .
C3 C5 1.388(3) .
C4 C6 1.390(3) .
C5 C6 1.389(3) .
C7 C8 1.454(2) .
C8 C8 1.195(3) 2_666
C9 C10 1.358(6) .
C9 C11 1.368(5) .
C10 C12 1.385(4) .
C11 C13 1.388(4) .
C12 C14 1.374(3) .
C13 C14 1.382(3) .
C15 C16 1.452(3) .
C16 C16 1.196(4) 2_577
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
S1 Cu1 I1 Cu2 -58.039(17) . 2_676
I2 Cu1 I1 Cu2 -173.978(10) . 2_676
I1 Cu1 I1 Cu2 59.359(14) 2_676 2_676
Cu1 Cu1 I1 Cu2 59.359(14) 2_676 2_676
S1 Cu1 I1 Cu1 -117.40(2) . 2_676
I2 Cu1 I1 Cu1 126.663(18) . 2_676
I1 Cu1 I1 Cu1 0.0 2_676 2_676
S2 Cu2 I2 Cu2 118.94(2) . 2_576
I2 Cu2 I2 Cu2 0.0 2_576 2_576
I1 Cu2 I2 Cu2 -124.070(16) 2_676 2_576
S2 Cu2 I2 Cu1 -128.516(16) . .
I2 Cu2 I2 Cu1 112.539(13) 2_576 .
I1 Cu2 I2 Cu1 -11.531(10) 2_676 .
Cu2 Cu2 I2 Cu1 112.539(13) 2_576 .
S1 Cu1 I2 Cu2 123.726(17) . .
I1 Cu1 I2 Cu2 -121.455(13) . .
I1 Cu1 I2 Cu2 11.496(9) 2_676 .
Cu1 Cu1 I2 Cu2 -50.74(2) 2_676 .
S1 Cu1 I2 Cu2 -178.959(15) . 2_576
I1 Cu1 I2 Cu2 -64.141(13) . 2_576
I1 Cu1 I2 Cu2 68.810(11) 2_676 2_576
Cu1 Cu1 I2 Cu2 6.58(3) 2_676 2_576
I1 Cu1 S1 C6 -75.59(6) . .
I2 Cu1 S1 C6 45.28(6) . .
I1 Cu1 S1 C6 158.15(6) 2_676 .
Cu1 Cu1 S1 C6 -139.48(6) 2_676 .
I1 Cu1 S1 C7 176.45(8) . .
I2 Cu1 S1 C7 -62.68(8) . .
I1 Cu1 S1 C7 50.19(8) 2_676 .
Cu1 Cu1 S1 C7 112.56(8) 2_676 .
I2 Cu2 S2 C14 77.72(7) . .
I2 Cu2 S2 C14 -157.02(7) 2_576 .
I1 Cu2 S2 C14 -37.63(7) 2_676 .
Cu2 Cu2 S2 C14 140.45(7) 2_576 .
I2 Cu2 S2 C15 -172.92(7) . .
I2 Cu2 S2 C15 -47.66(8) 2_576 .
I1 Cu2 S2 C15 71.73(8) 2_676 .
Cu2 Cu2 S2 C15 -110.19(8) 2_576 .
C3 C1 C2 C4 0.8(5) . .
C2 C1 C3 C5 0.6(5) . .
C1 C2 C4 C6 -1.3(4) . .
C1 C3 C5 C6 -1.5(5) . .
C3 C5 C6 C4 1.0(4) . .
C3 C5 C6 S1 -177.4(2) . .
C2 C4 C6 C5 0.4(4) . .
C2 C4 C6 S1 178.9(2) . .
C7 S1 C6 C5 4.9(2) . .
Cu1 S1 C6 C5 -102.08(17) . .
C7 S1 C6 C4 -173.55(16) . .
Cu1 S1 C6 C4 79.51(16) . .
C6 S1 C7 C8 63.67(18) . .
Cu1 S1 C7 C8 172.92(15) . .
S1 C7 C8 C8 -48(6) . 2_666
C11 C9 C10 C12 -0.4(7) . .
C10 C9 C11 C13 -1.1(5) . .
C9 C10 C12 C14 2.3(7) . .
C9 C11 C13 C14 0.8(4) . .
C10 C12 C14 C13 -2.6(5) . .
C10 C12 C14 S2 -179.5(3) . .
C11 C13 C14 C12 1.1(4) . .
C11 C13 C14 S2 178.2(2) . .
C15 S2 C14 C12 -32.9(3) . .
Cu2 S2 C14 C12 76.9(2) . .
C15 S2 C14 C13 150.06(16) . .
Cu2 S2 C14 C13 -100.12(16) . .
C14 S2 C15 C16 -56.14(18) . .
Cu2 S2 C15 C16 -168.20(15) . .
S2 C15 C16 C16 101(14) . 2_577
