Crystal structure of bis[μ-<i>S</i>-hexyl 3-(2-oxidobenzylidene)dithiocarbazato-κ^4^<i>O</i>,<i>N</i>^3^,<i>S</i>:<i>O</i>]dicopper(II)
Begum, M. S.; Howlader, M. B. H.; Sheikh, M. C.; Miyatake, R.; Zangrando, E.; Acta Crystallographica Section E 71 (2015) m249–m250; doi:10.1107/S2056989015022914

data_2241393
_publ_section_title
;
 Crystal structure of bis[\m-<i>S</i>-hexyl
 3-(2-oxidobenzylidene)dithiocarbazato-\k^4^<i>O</i>,<i>N</i>^3^,<i>S</i>:<i>O</i>]dicopper(II)
;
_journal_coeditor_code           SU5246
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m249
_journal_page_last               m250
_journal_paper_doi               10.1107/S2056989015022914
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 (C14 H18 N2 O1 S2)2]'
_chemical_formula_moiety         'C28 H36 Cu2 N4 O2 S4'
_chemical_formula_sum            'C28 H36 Cu2 N4 O2 S4'
_chemical_formula_weight         715.93
_chemical_name_systematic
'Bis[\m-<i>S</i>-hexyl 3-(2-oxidobenzylidene)dithiocarbazato-\k^4^<i>O</i>,<i>N</i>^3^,<i>S</i>:<i>O</i>]dicopper(II)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.701(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2792(4)
_cell_length_b                   37.7252(16)
_cell_length_c                   11.3443(5)
_cell_measurement_reflns_used    701
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.24
_cell_volume                     3104.8(3)
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      173(2)
_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           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12702
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.240
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.290
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2223 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.006(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5278
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                5114
_reflns_number_total             5278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5246sup1.cif
_cod_data_source_block           I
_cod_database_code               2241393
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              30435
_shelx_res_checksum              46368
_cod_database_fobs_code 2241393