#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:52:01 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346894.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_4346894
loop_
_publ_author_name
'Kim, Seulgi'
'Siewe, Arlette Deukam'
'Lee, Eunji'
'Ju, Huiyeong'
'Park, In-Hyeok'
'Park, Ki-Min'
'Ikeda, Mari'
'Habata, Yoichi'
'Lee, Shim Sung'
_publ_section_title
;
 Ligand-Induced Formation of Copper(I) Iodide Clusters: Exocyclic
 Coordination Polymers with Bis-dithiamacrocycle Isomers.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2018
_journal_page_last               2022
_journal_paper_doi               10.1021/acs.inorgchem.5b02314
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C11 H17 Cu I O2 S2'
_chemical_formula_sum            'C11 H17 Cu I O2 S2'
_chemical_formula_weight         435.82
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_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                 106.848(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4423(4)
_cell_length_b                   18.6186(9)
_cell_length_c                   9.4896(4)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.19
_cell_volume                     1427.59(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5531
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  0.7851
_exptl_absorpt_correction_T_min  0.3810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlle
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0254
_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)+(0.0290P)²+3.6051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                1342
_reflns_number_total             1454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02314_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4346894
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
I1 I 0.97656(3) 0.0000 0.72831(3) 0.02530(12) Uani 1 2 d S
Cu1 Cu 0.82267(7) 0.0000 0.44130(6) 0.02621(16) Uani 1 2 d S
S1 S 0.66220(10) 0.10308(4) 0.39646(8) 0.02339(19) Uani 1 1 d .
O1 O 0.5756(3) 0.24139(14) 0.1498(3) 0.0378(7) Uani 1 1 d .
C2 C 0.4878(3) 0.03805(16) 0.1257(3) 0.0188(6) Uani 1 1 d .
C4 C 0.7745(4) 0.16061(18) 0.3047(4) 0.0307(8) Uani 1 1 d .
H4A H 0.8919 0.1614 0.3648 0.037 Uiso 1 1 calc R
H4B H 0.7706 0.1382 0.2092 0.037 Uiso 1 1 calc R
C3 C 0.4693(4) 0.08229(18) 0.2523(3) 0.0224(7) Uani 1 1 d .
H3A H 0.3946 0.0565 0.2984 0.027 Uiso 1 1 calc R
H3B H 0.4148 0.1281 0.2128 0.027 Uiso 1 1 calc R
C6 C 0.5754(4) 0.30343(17) 0.0646(4) 0.0285(7) Uani 1 1 d .
H6A H 0.6757 0.3041 0.0305 0.034 Uiso 1 1 calc R
H6B H 0.5765 0.3469 0.1250 0.034 Uiso 1 1 calc R
C1 C 0.5000 0.0737(2) 0.0000 0.0190(9) Uani 1 2 d S
H1 H 0.5000 0.1247 0.0000 0.023 Uiso 1 2 calc SR
C5 C 0.7170(5) 0.2374(2) 0.2753(4) 0.0423(10) Uani 1 1 d .
H5A H 0.6892 0.2569 0.3623 0.051 Uiso 1 1 calc R
H5B H 0.8073 0.2669 0.2585 0.051 Uiso 1 1 calc R
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'
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
Cu1 I1 Cu1 65.59(2) 5_756 .
S1 Cu1 S1 111.90(4) 6 .
S1 Cu1 I1 109.32(3) 6 5_756
S1 Cu1 I1 109.32(3) . 5_756
S1 Cu1 I1 105.94(3) 6 .
S1 Cu1 I1 105.94(3) . .
I1 Cu1 I1 114.41(2) 5_756 .
S1 Cu1 Cu1 123.98(2) 6 5_756
S1 Cu1 Cu1 123.98(2) . 5_756
I1 Cu1 Cu1 57.24(2) 5_756 5_756
I1 Cu1 Cu1 57.17(2) . 5_756
C4 S1 C3 103.93(16) . .
C4 S1 Cu1 102.62(12) . .
C3 S1 Cu1 107.87(11) . .
C6 O1 C5 112.6(3) . .
C1 C2 C2 118.4(2) . 6
C1 C2 C3 118.3(3) . .
C2 C2 C3 123.26(17) 6 .
C5 C4 S1 117.6(3) . .
C2 C3 S1 115.9(2) . .
O1 C6 C6 109.3(2) . 2_655
C2 C1 C2 123.2(4) 2_655 .
O1 C5 C4 110.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6542(7) 5_756
I1 Cu1 2.6561(7) .
Cu1 S1 2.3164(9) 6
Cu1 S1 2.3164(9) .
Cu1 I1 2.6542(7) 5_756
Cu1 Cu1 2.8762(11) 5_756
S1 C4 1.812(3) .
S1 C3 1.839(3) .
O1 C6 1.410(4) .
O1 C5 1.422(4) .
C2 C1 1.394(4) .
C2 C2 1.417(6) 6
C2 C3 1.502(4) .
C4 C5 1.509(5) .
C6 C6 1.489(6) 2_655
C1 C2 1.394(4) 2_655
