Structural diversity in copper(I) iodide complexes with 6-thioxopiperidin-2-one, piperidine-2,6-dithione and isoindoline-1,3-dithione ligands
Wheaton, Amelia M.; Guzei, Ilia A.; Berry, John F.; Acta Crystallographica Section E 76 (2020) 1336–1344; doi:10.1107/S2056989020009676

data_2243502
_publ_section_title
;
 Structural diversity in copper(I) iodide complexes with
 6-thioxopiperidin-2-one, piperidine-2,6-dithione and
 isoindoline-1,3-dithione ligands
;
_journal_coeditor_code           ZL2791
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1336
_journal_page_last               1344
_journal_paper_doi               10.1107/S2056989020009676
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu2 I2 (C2 H3 N)2 (C5 H7 N O S)2]'
_chemical_formula_moiety         'C14 H20 Cu2 I2 N4 O2 S2'
_chemical_formula_sum            'C14 H20 Cu2 I2 N4 O2 S2'
_chemical_formula_weight         721.34
_chemical_name_systematic
Di-\m-iodido-bis[(acetonitrile-\k<i>N</i>)(6-sulfanylidenepiperidin-2-one-\k<i>S</i>)copper(I)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
OLEX2
(compiled 2020.04.02 svn.r1fbe7b6f for OlexSys, GUI svn.r6076)
;
_cell_angle_alpha                68.918(12)
_cell_angle_beta                 80.523(12)
_cell_angle_gamma                71.270(9)
_cell_formula_units_Z            1
_cell_length_a                   8.121(2)
_cell_length_b                   8.433(2)
_cell_length_c                   9.154(2)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      33.627
_cell_measurement_theta_min      2.388
_cell_volume                     553.1(2)
_computing_cell_refinement
;
APEX3  (Bruker, 2017)
;
_computing_data_collection
;
APEX3  (Bruker, 2017)
;
_computing_data_reduction
;
APEX3  (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
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SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_min         2.388
_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.0794
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0121
_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^)+(0.0100P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0301
_reflns_number_gt                3988
_reflns_number_total             4099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2791sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        553.2(2)
_cod_database_code               2243502
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.563
_shelx_hkl_checksum              1370
_shelx_res_checksum              74700
_cod_database_fobs_code 2243502