1,5-Bis[(<i>E</i>)-cyclopentylidene]thiocarbonohydrazide
Guo, Qingliang; Sun, Junshan; Li, Jikun; Wu, Rentao; Duan, Wenzeng; Acta Crystallographica Section E 65 (2009) o818–; doi:10.1107/S1600536809009325

data_2221315
_publ_section_title
;
 1,5-Bis[(<i>E</i>)-cyclopentylidene]thiocarbonohydrazide
;
_journal_coeditor_code           CV2503
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o818
_journal_paper_doi               10.1107/S1600536809009325
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H18 N4 S'
_chemical_formula_moiety         'C11 H18 N4 S'
_chemical_formula_sum            'C11 H18 N4 S'
_chemical_formula_weight         238.35
_chemical_name_systematic
;
1,5-Bis[(E)-cyclopentylidene]thiocarbonohydrazide
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                106.579(5)
_cell_angle_beta                 96.897(5)
_cell_angle_gamma                100.574(5)
_cell_formula_units_Z            2
_cell_length_a                   6.0344(19)
_cell_length_b                   10.114(3)
_cell_length_c                   11.137(3)
_cell_measurement_reflns_used    1126
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.855
_cell_measurement_theta_min      3.327
_cell_volume                     629.6(3)
_computing_cell_refinement       'SAINT (Siemens, 1996) <b>[or APEX2]</b>'
_computing_data_collection       'SMART (Siemens, 1996) <b>[or APEX2]</b>'
_computing_data_reduction        'SAINT (Siemens, 1996) <b>[or APEX2]</b>'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3340
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.9720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.169
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.1999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                1673
_reflns_number_total             2212
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2503.cif
_cod_data_source_block           I
_cod_database_code               2221315
_cod_database_fobs_code          2221315