Crystal structure of [3-(4,5-dihydro-1,3-thiazolin-2-yl-κ<i>N</i>)-1,3-thiazolidine-2-thione-κ<i>S</i>^2^](1,3-thiazolidine-2-thione-κ<i>S</i>^2^)copper(I) nitrate
Saithong, Saowanit; Klongkleaw, Pirawan; Pakawatchai, Chaveng; Mokakul, Jedsada; Acta Crystallographica Section E 70 (2014) 91–93; doi:10.1107/S160053681401544X

data_2239795
_publ_section_title
;
 Crystal structure of
 [3-(4,5-dihydro-1,3-thiazolin-2-yl-\k<i>N</i>)-1,3-thiazolidine-2-thione-\k<i>S</i>^2^](1,3-thiazolidine-2-thione-\k<i>S</i>^2^)copper(I)
 nitrate
;
_journal_coeditor_code           SJ5420
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              91
_journal_page_last               93
_journal_paper_doi               10.1107/S160053681401544X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C3 H5 N S2) (C6 H8 N2 S3)] N O3'
_chemical_formula_moiety         'C9 H13 Cu N3 S5 +, N O3 -'
_chemical_formula_sum            'C9 H13 Cu N4 O3 S5'
_chemical_formula_weight         449.13
_chemical_name_systematic
'[3-(4,5-Dihydro-1,3-thiazolin-2-yl-\k<i>N</i>)-1,3-thiazolidine-2-thione-\k<i>S</i>^2^](1,3-thiazolidine-2-thione-\k<i>S</i>^2^)copper(I) nitrate'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8937(6)
_cell_length_b                   6.9932(5)
_cell_length_c                   11.8054(7)
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.45
_cell_volume                     798.72(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement
'<i>ShelXle</i> (H\"ubschle <i>et al.</i>, 2011) and SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8700
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.269
_refine_ls_extinction_coef       0.0074(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.3435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                1402
_reflns_number_total             1534
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            sj5420sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_database_code               2239795
_cod_database_fobs_code          2239795