Crystal structure of benzyl <i>N</i>'-[(1<i>E</i>,4<i>E</i>)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidene]hydrazine-1-carbodithioate
Arif Tawfeeq, Nabeel; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Ravoof, Thahira B. S. A.; Acta Crystallographica Section E 75 (2019) 1613–1619; doi:10.1107/S2056989019013458

data_2243129
_publ_section_title
;
 Crystal structure of benzyl
 <i>N</i>'-[(1<i>E</i>,4<i>E</i>)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidene]hydrazine-1-carbodithioate
;
_journal_coeditor_code           WM5520
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1613
_journal_page_last               1619
_journal_paper_doi               10.1107/S2056989019013458
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C27 H26 N2 O2 S2'
_chemical_formula_moiety         'C27 H26 N2 O2 S2'
_chemical_formula_sum            'C27 H26 N2 O2 S2'
_chemical_formula_weight         474.62
_chemical_name_systematic
'Benzyl <i>N</i>'-[(1<i>E</i>,4<i>E</i>)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-ylidene]hydrazine-1-carbodithioate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                70.5350(10)
_cell_angle_beta                 86.8520(10)
_cell_angle_gamma                82.1470(10)
_cell_formula_units_Z            8
_cell_length_a                   10.20100(10)
_cell_length_b                   20.0260(3)
_cell_length_c                   25.2349(4)
_cell_measurement_reflns_used    39902
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.4
_cell_measurement_theta_min      3.7
_cell_volume                     4814.65(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015), Mercury (Macrae <i>et al.</i>,
2006) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            114750
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.062
_diffrn_reflns_theta_min         3.450
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         17182
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0653P)^2^+3.3132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                14177
_reflns_number_total             17182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5520sup1.cif
_cod_data_source_block           I
_cod_database_code               2243129
_cod_database_fobs_code          2243129
_shelx_hkl_checksum              75081
_shelx_res_checksum              51756