Crystal structure of bis{<i>S</i>-hexyl 3-[4-(dimethylamino)benzylidene]dithiocarbazato-κ^2^<i>N</i>^3^,<i>S</i>}copper(II)
Zangrando, E.; Begum, M. S.; Miyatake, R.; Sheikh, M. C.; Hossain, Md. M.; Acta Crystallographica Section E 71 (2015) 706–708; doi:10.1107/S2056989015009342

data_2240787
_publ_section_title
;
 Crystal structure of bis{<i>S</i>-hexyl
 3-[4-(dimethylamino)benzylidene]dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>}copper(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              706
_journal_page_last               708
_journal_paper_doi               10.1107/S2056989015009342
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C16 H24 N3 S2)2]'
_chemical_formula_moiety         'C32 H48 Cu N6 S4'
_chemical_formula_sum            'C32 H48 Cu N6 S4'
_chemical_formula_weight         708.56
_chemical_name_systematic
;Bis{<i>S</i>-hexyl
3-[4-(dimethylamino)benzylidene]dithiocarbazato-\k^2^<i>N</i>^3^,<i>S</i>}copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.7007(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.0457(4)
_cell_length_b                   5.23947(10)
_cell_length_c                   22.1944(5)
_cell_measurement_reflns_used    14172
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.13
_cell_volume                     1740.96(7)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16718
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             750.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3979
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.4290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                3506
_reflns_number_total             3979
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ff2136sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240787
_cod_database_fobs_code          2240787