2-Cyclohexylidene-<i>N</i>-methylhydrazinecarbothioamide
Tayamon, Shahedeh; Mazlan, Nurul Ain; Ravoof, Thahira Begum S. A.; Mohamed Tahir, Mohamed Ibrahim; Crouse, Karen A.; Acta Crystallographica Section E 68 (2012) o3104–o3105; doi:10.1107/S1600536812042018

data_2236064
_publ_section_title
;
 2-Cyclohexylidene-<i>N</i>-methylhydrazinecarbothioamide
;
_journal_coeditor_code           BG2476
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3104
_journal_page_last               o3105
_journal_paper_doi               10.1107/S1600536812042018
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H15 N3 S1'
_chemical_formula_moiety         'C8 H15 N3 S1'
_chemical_formula_sum            'C8 H15 N3 S'
_chemical_formula_weight         185.29
_chemical_name_systematic
;
2-Cyclohexylidene-<i>N</i>-methylhydrazinecarbothioamide
;
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 102.132(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0538(3)
_cell_length_b                   11.0108(3)
_cell_length_c                   17.9484(5)
_cell_measurement_reflns_used    6569
_cell_measurement_temperature    100
_cell_measurement_theta_max      71
_cell_measurement_theta_min      4
_cell_volume                     1942.52(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Agilent  Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13859
_diffrn_reflns_theta_full        69.889
_diffrn_reflns_theta_max         71.315
_diffrn_reflns_theta_min         4.498
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0006577
_refine_ls_shift/su_mean         0.0000422
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 1.01P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0903
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                3414
_reflns_number_total             3754
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bg2476.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C8 H15 N3 S1'
_cod_database_code               2236064
_cod_database_fobs_code          2236064