#------------------------------------------------------------------------------
#$Date: 2018-11-16 05:33:51 +0200 (Fri, 16 Nov 2018) $
#$Revision: 212003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/13/2021353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021353
loop_
_publ_author_name
'Rosiak, Damian'
'Okuniewski, Andrzej'
'Chojnacki, Jarosław'
_publ_section_title
;
 Copper(I) iodide ribbons coordinated with thiourea derivatives
;
_journal_coeditor_code           QF3017
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618015620
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Cu2 I2 (C14 H10 N2 O S)]'
_chemical_formula_moiety         'C14 H10 Cu2 I2 N2 O S'
_chemical_formula_sum            'C14 H10 Cu2 I2 N2 O S'
_chemical_formula_weight         635.18
_chemical_name_systematic
Poly[μ₄-iodido-μ₃-iodido-[N-(benzo[d]thiazol-2-yl)benzamide-κN]dicopper(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 100.258(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6880(12)
_cell_length_b                   4.1152(4)
_cell_length_c                   15.8952(15)
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      2.89
_cell_volume                     816.68(14)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7646
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_min         2.604
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.512
_exptl_absorpt_correction_T_max  0.6880
_exptl_absorpt_correction_T_min  0.1746
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[X-RED32 (Stoe & Cie, 2009), by Gaussian integration, analogous
to Coppens (1970)]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.569
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.307
_refine_diff_density_min         -2.028
_refine_ls_abs_structure_details
;
Flack x determined using 1322 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0771P)²+6.6934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                3139
_reflns_number_total             3163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3017sup1.cif
_cod_data_source_block           II
_cod_database_code               2021353
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.696
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
I I2 1.02099(5) 0.89173(17) 0.37962(5) 0.0200(2) Uani d 1
I I1 0.72945(6) 0.48198(19) 0.41104(5) 0.0220(2) Uani d 1
Cu Cu2 0.93650(12) 0.3849(4) 0.45145(10) 0.0270(4) Uani d 1
Cu Cu1 0.81130(14) -0.0090(5) 0.33639(12) 0.0373(4) Uani d 1
S S1 0.6135(2) 0.1705(8) 0.07118(19) 0.0233(6) Uani d 1
O O1 0.4394(7) -0.107(3) 0.1140(5) 0.031(2) Uani d 1
N N1 0.5840(8) -0.123(3) 0.2190(6) 0.024(2) Uani d 1
H H1 0.609540 -0.193974 0.270900 0.028 Uiso calc 1
N N2 0.7534(8) 0.087(3) 0.2105(6) 0.021(2) Uani d 1
C C1 0.6534(9) 0.030(3) 0.1759(7) 0.020(2) Uani d 1
C C25 0.9109(9) 0.371(4) 0.1740(7) 0.024(2) Uani d 1
H H25 0.953311 0.330248 0.228530 0.029 Uiso calc 1
C C21 0.7436(10) 0.325(3) 0.0755(8) 0.023(2) Uani d 1
C C22 0.7821(9) 0.498(4) 0.0125(8) 0.026(3) Uani d 1
H H22 0.737748 0.543116 -0.040998 0.031 Uiso calc 1
C C13 0.2541(10) -0.612(4) 0.2674(9) 0.036(3) Uani d 1
H H13 0.190294 -0.725404 0.243961 0.044 Uiso calc 1
C C10 0.4763(10) -0.176(4) 0.1874(8) 0.026(3) Uani d 1
C C24 0.9525(10) 0.544(4) 0.1116(8) 0.027(3) Uani d 1
H H24 1.024029 0.622134 0.123787 0.033 Uiso calc 1
C C14 0.2820(11) -0.581(4) 0.3551(9) 0.037(3) Uani d 1
H H14 0.238052 -0.671896 0.391680 0.044 Uiso calc 1
C C20 0.8073(9) 0.263(3) 0.1545(7) 0.021(2) Uani d 1
C C11 0.4125(9) -0.319(3) 0.2479(8) 0.025(3) Uani d 1
C C12 0.3176(10) -0.481(4) 0.2121(10) 0.033(3) Uani d 1
H H12 0.297025 -0.501082 0.151884 0.040 Uiso calc 1
C C23 0.8890(10) 0.604(4) 0.0305(9) 0.029(3) Uani d 1
H H23 0.918855 0.715912 -0.011950 0.035 Uiso calc 1
C C15 0.3770(10) -0.413(4) 0.3895(8) 0.033(3) Uani d 1
H H15 0.396217 -0.386533 0.449633 0.040 Uiso calc 1
C C16 0.4414(10) -0.287(4) 0.3374(8) 0.028(3) Uani d 1
H H16 0.505710 -0.177906 0.361500 0.033 Uiso calc 1
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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cu2 I2 Cu2 2_756 1_565 66.11(5)
Cu2 I2 Cu2 1_565 . 100.88(5)
Cu2 I2 Cu2 2_756 . 65.50(5)
Cu2 I2 Cu1 2_756 1_565 106.14(6)
Cu2 I2 Cu1 1_565 1_565 61.97(6)
Cu1 I2 Cu2 1_565 . 76.87(6)
Cu2 I1 Cu1 . . 62.45(6)
Cu2 I1 Cu1 . 1_565 77.24(6)
Cu1 I1 Cu1 . 1_565 100.52(6)
I2 Cu2 I2 2_746 1_545 114.92(7)
I2 Cu2 I2 2_746 . 113.47(6)
I2 Cu2 I2 1_545 . 100.88(5)
I2 Cu2 Cu2 1_545 2_756 123.16(8)
I2 Cu2 Cu2 2_746 2_746 58.04(6)
I2 Cu2 Cu2 . 2_756 56.46(4)
I2 Cu2 Cu2 2_746 2_756 57.02(6)
I2 Cu2 Cu2 1_545 2_746 56.88(4)
I2 Cu2 Cu2 . 2_746 123.57(8)
I2 Cu2 Cu1 . . 113.83(7)
I2 Cu2 Cu1 1_545 . 59.21(5)
I2 Cu2 Cu1 2_746 . 132.51(8)
I1 Cu2 I2 . . 103.62(6)
I1 Cu2 I2 . 2_746 105.17(6)
I1 Cu2 I2 . 1_545 118.44(6)
I1 Cu2 Cu2 . 2_746 132.81(7)
I1 Cu2 Cu2 . 2_756 117.53(6)
I1 Cu2 Cu1 . . 59.23(6)
Cu2 Cu2 Cu2 2_746 2_756 90.97(9)
Cu1 Cu2 Cu2 . 2_756 169.75(8)
Cu1 Cu2 Cu2 . 2_746 97.92(5)
I2 Cu1 I1 1_545 1_545 102.26(7)
I2 Cu1 Cu2 1_545 . 58.81(5)
I1 Cu1 I2 . 1_545 117.13(7)
I1 Cu1 I1 . 1_545 100.52(6)
I1 Cu1 Cu2 1_545 . 112.88(7)
I1 Cu1 Cu2 . . 58.32(5)
N2 Cu1 I2 . 1_545 116.8(3)
N2 Cu1 I1 . 1_545 118.7(3)
N2 Cu1 I1 . . 100.9(3)
N2 Cu1 Cu2 . . 127.3(3)
C1 S1 C21 . . 88.4(6)
C1 N1 H1 . . 117.5
C1 N1 C10 . . 124.9(10)
C10 N1 H1 . . 117.5
C1 N2 Cu1 . . 121.9(8)
C1 N2 C20 . . 111.6(10)
C20 N2 Cu1 . . 125.8(8)
N1 C1 S1 . . 121.9(8)
N2 C1 S1 . . 115.7(9)
N2 C1 N1 . . 122.3(10)
C24 C25 H25 . . 120.9
C20 C25 H25 . . 120.9
C20 C25 C24 . . 118.2(11)
C22 C21 S1 . . 127.4(10)
C22 C21 C20 . . 121.6(11)
C20 C21 S1 . . 111.0(9)
C21 C22 H22 . . 121.2
C21 C22 C23 . . 117.6(11)
C23 C22 H22 . . 121.2
C14 C13 H13 . . 119.2
C14 C13 C12 . . 121.6(14)
C12 C13 H13 . . 119.2
O1 C10 N1 . . 120.0(12)
O1 C10 C11 . . 123.8(11)
N1 C10 C11 . . 116.2(11)
C25 C24 H24 . . 119.7
C25 C24 C23 . . 120.7(12)
C23 C24 H24 . . 119.7
C13 C14 H14 . . 120.6
C13 C14 C15 . . 118.9(13)
C15 C14 H14 . . 120.6
C25 C20 N2 . . 125.2(11)
C25 C20 C21 . . 121.6(11)
C21 C20 N2 . . 113.2(10)
C12 C11 C10 . . 116.9(11)
C12 C11 C16 . . 120.2(12)
C16 C11 C10 . . 122.9(12)
C13 C12 C11 . . 118.4(13)
C13 C12 H12 . . 120.8
C11 C12 H12 . . 120.8
C22 C23 C24 . . 120.3(12)
C22 C23 H23 . . 119.9
C24 C23 H23 . . 119.9
C14 C15 H15 . . 119.5
C16 C15 C14 . . 120.9(13)
C16 C15 H15 . . 119.5
C11 C16 H16 . . 120.0
C15 C16 C11 . . 120.0(13)
C15 C16 H16 . . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I2 Cu2 2_756 2.6431(18)
I2 Cu2 . 2.6905(18)
I2 Cu2 1_565 2.6473(18)
I2 Cu1 1_565 2.658(2)
I1 Cu2 . 2.6216(17)
I1 Cu1 1_565 2.704(2)
I1 Cu1 . 2.647(2)
Cu2 Cu2 2_746 2.885(2)
Cu2 Cu2 2_756 2.885(2)
Cu2 Cu1 . 2.732(2)
Cu1 N2 . 2.044(10)
S1 C1 . 1.749(11)
S1 C21 . 1.759(13)
O1 C10 . 1.210(16)
N1 H1 . 0.8800
N1 C1 . 1.363(16)
N1 C10 . 1.387(15)
N2 C1 . 1.311(15)
N2 C20 . 1.414(15)
C25 H25 . 0.9500
C25 C24 . 1.398(18)
C25 C20 . 1.370(17)
C21 C22 . 1.386(18)
C21 C20 . 1.392(17)
C22 H22 . 0.9500
C22 C23 . 1.406(17)
C13 H13 . 0.9500
C13 C14 . 1.38(2)
C13 C12 . 1.403(19)
C10 C11 . 1.485(17)
C24 H24 . 0.9500
C24 C23 . 1.414(19)
C14 H14 . 0.9500
C14 C15 . 1.41(2)
C11 C12 . 1.406(19)
C11 C16 . 1.411(17)
C12 H12 . 0.9500
C23 H23 . 0.9500
C15 H15 . 0.9500
C15 C16 . 1.364(19)
C16 H16 . 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 I1 1_545 0.88 2.80 3.654(10) 163.7 yes

_cod_database_fobs_code 2021353
