2-Quinolylmethyl <i>N</i>'-[1-(<i>m</i>-tolyl)ethylidene]hydrazinecarbodithioate
How, Fiona N.-F.; Watkin, David J.; Crouse, Karen A.; M. Ibrahim M. Tahir; Acta Crystallographica Section E 63 (2007) o2912–o2912; doi:10.1107/S1600536807022313

data_2213892
_publ_section_title
;
 2-Quinolylmethyl
 <i>N</i>'-[1-(<i>m</i>-tolyl)ethylidene]hydrazinecarbodithioate
;
_journal_coeditor_code           LW2012
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2912
_journal_page_last               o2912
_journal_paper_doi               10.1107/S1600536807022313
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H19 N3 S2'
_chemical_formula_moiety         'C20 H19 N3 S2'
_chemical_formula_sum            'C20 H19 N3 S2'
_chemical_formula_weight         365.52
_chemical_melting_point          438.5
_chemical_name_systematic
;
2-Quinolylmethyl N'-[1-(<i>m</i>-tolyl)ethylidene]hydrazinecarbodithioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                81.2501(13)
_cell_angle_beta                 80.5729(13)
_cell_angle_gamma                85.7886(13)
_cell_formula_units_Z            2
_cell_length_a                   7.7423(2)
_cell_length_b                   8.2816(2)
_cell_length_c                   14.0409(4)
_cell_measurement_reflns_used    3785
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     876.70(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14454
_diffrn_reflns_theta_full        26.245
_diffrn_reflns_theta_max         27.920
_diffrn_reflns_theta_min         5.111
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9313
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000293
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\\s\^2\^(F\^2\^) + ( 0.04P)\^2\^ + 0.22P]
,where P=(max(Fo\^2\^,0) + 2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0950
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                4155
_reflns_number_total             4155
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            lw2012.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2213892
_cod_database_fobs_code          2213892