Bis[<i>N</i>,<i>N</i>-diisobutyl-<i>N</i>'-(2-thienylcarbonyl)thioureato]copper(II)
Ligia R. Gomes.; Luis M. N. B. F. Santos; Schröder, B.; Wagner, Ch.; Low, John N.; Acta Crystallographica Section E 63 (2007) m956–m958; doi:10.1107/S1600536807009397

data_2212950
_publ_section_title
Bis[<i>N</i>,<i>N</i>-diisobutyl-<i>N</i>'-(2-thienylcarbonyl)thioureato]copper(II)
_journal_coeditor_code           LH2319
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m956
_journal_page_last               m958
_journal_paper_doi               10.1107/S1600536807009397
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C14 H21 N2 O1 S2)2]'
_chemical_formula_moiety         'C28 H42 Cu1 N4 O2 S4'
_chemical_formula_sum            'C28 H42 Cu N4 O2 S4'
_chemical_formula_weight         658.44
_chemical_melting_point          374.15
_chemical_name_systematic
;
Bis[N,N-diisobutyl-N'-(2-thienylcarbonyl)thioureato]copper(II)
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1693(6)
_cell_length_b                   13.1693(6)
_cell_length_c                   20.2499(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.98
_cell_volume                     3511.9(4)
_computing_cell_refinement       'CELL (Burzlaff, 1996)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1996)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       'Profile fitted 2\q/w scans (Clegg, 1981)'
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3447
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         12
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details 'Flack (1983), 1665 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+1.1097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                2938
_reflns_number_total             3133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2319.cif
_cod_data_source_block           I
_cod_original_cell_volume        3512.0(4)
_cod_original_formula_sum        'C28 H42 Cu1 N4 O2 S4'
_cod_database_code               2212950
_cod_database_fobs_code          2212950