<i>S</i>-Quinolin-2-ylmethyldithiocarbazate
How, Fiona N.-F.; Watkin, David J.; Crouse, Karen A.; M. Ibrahim M. Tahir; Acta Crystallographica Section E 63 (2007) o3137–o3138; doi:10.1107/S1600536807024609

data_2214194
_publ_section_title
;
 <i>S</i>-Quinolin-2-ylmethyldithiocarbazate
;
_journal_coeditor_code           FL2133
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3137
_journal_page_last               o3138
_journal_paper_doi               10.1107/S1600536807024609
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H11 N3 S2'
_chemical_formula_moiety         'C11 H11 N3 S2'
_chemical_formula_sum            'C11 H11 N3 S2'
_chemical_formula_weight         249.36
_chemical_melting_point          415.7
_chemical_name_systematic
;
S-quinolin-2-ylmethyldithiocarbazate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 113.2607(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0514(2)
_cell_length_b                   10.0620(2)
_cell_length_c                   11.2780(2)
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1152.17(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 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11993
_diffrn_reflns_theta_full        27.329
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_min         5.239
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9705
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000616
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = modified Sheldrick
w = 1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.66P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0788
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                2717
_reflns_number_total             2717
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            fl2133.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               2214194
_cod_database_fobs_code          2214194