Crystal structure of bis[μ-<i>N</i>-(η^2^-prop-2-en-1-yl)piperidine-1-carbothioamide-κ^2^<i>S</i>:<i>S</i>]bis[(thiocyanato-κ<i>N</i>)copper(I)]
Tanaka, Takeshi; Kashiwagi, Yukiyasu; Nakagawa, Masami; Acta Crystallographica Section E 76 (2020) 1712–1715; doi:10.1107/S2056989020013146

data_2243617
_publ_section_title
;
 Crystal structure of
 bis[\m-<i>N</i>-(\h^2^-prop-2-en-1-yl)piperidine-1-carbothioamide-\k^2^<i>S</i>:<i>S</i>]bis[(thiocyanato-\k<i>N</i>)copper(I)]
;
_journal_coeditor_code           YZ2001
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1712
_journal_page_last               1715
_journal_paper_doi               10.1107/S2056989020013146
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu2 (N C S)2 (C9 H16 N2 S1)2]'
_chemical_formula_moiety         'C20 H32 Cu2 N6 S4'
_chemical_formula_sum            'C20 H32 Cu2 N6 S4'
_chemical_formula_weight         611.83
_chemical_name_systematic
'[\m-1\k<i>S</i>:2\k<i>S</i>,2(\h^2^)-<i>N</i>-(Prop-2-en-1-yl)piperidine-1-carbothioamide]\m-2\k<i>S</i>,2(\h^2^):1\k<i>S</i>-<i>N</i>-(prop-2-en-1-yl)piperidine-1-carbothioamide]bis[(thiocyanato-\k<i>N</i>)copper(I)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.391(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9881(5)
_cell_length_b                   9.8220(4)
_cell_length_c                   9.7446(4)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    173
_cell_measurement_theta_max      54.95
_cell_measurement_theta_min      5.04
_cell_volume                     1338.43(9)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> 2018/2 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      173
_diffrn_detector                 'Image Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12737
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.534
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3071
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0406P)^2^+1.6287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2516
_reflns_number_total             3071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2001sup1.cif
_cod_data_source_block           I
_cod_database_code               2243617
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.831
_shelx_hkl_checksum              88658
_shelx_res_checksum              79029
_cod_database_fobs_code 2243617