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_2021352
_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_formula_iupac          '[Cu Br I (C14 H11 N2 O1 S1)], 0.5C3 H6 O'
_chemical_formula_moiety         'C14 H11 Br Cu I N2 O S, 0.5(C3 H6 O)'
_chemical_formula_sum            'C15.5 H14 Br Cu I N2 O1.5 S'
_chemical_formula_weight         554.70
_chemical_name_systematic
;
Poly[[1-benzoyl-3-(4-bromophenyl)thiourea-\k<i>S</i>]-\m~3~-iodido-copper(I)]
acetone hemisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                102.079(6)
_cell_angle_beta                 94.047(6)
_cell_angle_gamma                94.299(6)
_cell_formula_units_Z            2
_cell_length_a                   4.0594(3)
_cell_length_b                   10.8684(8)
_cell_length_c                   20.7336(15)
_cell_measurement_reflns_used    6948
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.47
_cell_volume                     888.48(12)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
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X-RED32 (Stoe & Cie, 2009)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2017 (Sheldrick, 2015b)
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_computing_structure_solution
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SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_l_min       -25
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_diffrn_source                   'microfocus sealed X-ray tube'
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;
[X-RED32 (Stoe & Cie, 2009), by Gaussian integration, analogous
to Coppens (1970)]
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.885
_refine_diff_density_min         -2.957
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3446
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.808
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1209P)^2^+2.3538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                3069
_reflns_number_total             3446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3017sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        888.48(11)
_cod_original_formula_sum        'C15.50 H14 Br Cu I N2 O1.50 S'
_cod_database_code               2021352
_shelx_estimated_absorpt_t_min   0.204
_shelx_estimated_absorpt_t_max   0.892
_shelx_hkl_checksum              7752
_shelx_res_checksum              48565
_cod_database_fobs_code 2021352