(Thiocyanato-κ<i>N</i>)bis(thiosemicarbazide-κ<i>S</i>)copper(I)
Jia, Li; Ma, Shouxin; Li, Dacheng; Acta Crystallographica Section E 64 (2008) m796–; doi:10.1107/S1600536808013068

data_2218306
_publ_section_title
;
 (Thiocyanato-\k<i>N</i>)bis(thiosemicarbazide-\k<i>S</i>)copper(I)
;
_journal_coeditor_code           BG2183
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m796
_journal_paper_doi               10.1107/S1600536808013068
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C H5 N3 S)2 (N C S)]'
_chemical_formula_moiety         'C3 H10 Cu N7 S3'
_chemical_formula_sum            'C3 H10 Cu N7 S3'
_chemical_formula_weight         303.90
_chemical_name_systematic
;
(Thiocyanato-\kN)bis(thiosemicarbazide-\kS)copper(I)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.488(2)
_cell_length_b                   6.6085(12)
_cell_length_c                   14.650(3)
_cell_measurement_reflns_used    3130
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.212
_cell_measurement_theta_min      2.253
_cell_volume                     1112.2(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5593
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.535
_refine_ls_extinction_coef       0.0072(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.7120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                947
_reflns_number_total             1077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2183.cif
_cod_data_source_block           I
_cod_database_code               2218306
_cod_database_fobs_code          2218306