Copper(I) iodide ribbons coordinated with thiourea derivatives
Rosiak, Damian; Okuniewski, Andrzej; Chojnacki, Jarosław; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618015620

data_2021353
_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[\m~4~-iodido-\m~3~-iodido-[<i>N</i>-(benzo[<i>d</i>]thiazol-2-yl)benzamide-\k<i>N</i>]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 <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  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 <i>x</i> determined using 1322 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 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/[\s^2^(Fo^2^)+(0.0771P)^2^+6.6934P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            qf3017sup1.cif
_cod_data_source_block           II
_cod_database_code               2021353
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.696
_shelx_hkl_checksum              95452
_shelx_res_checksum              86851
_cod_database_fobs_code 2021353