1-(Cycloheptylidene)thiosemicarbazide
Singh, Mulveer; Anthal, Sumati; Sankpal, Sandeep S.; Deshmukh, Madhukar B.; Kant, Rajni; IUCrData 4 (2019) x191153–; doi:10.1107/S2414314619011532

data_1552261
_publ_section_title
;
 1-(Cycloheptylidene)thiosemicarbazide
;
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x191153
_journal_paper_doi               10.1107/S2414314619011532
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C8 H15 N3 S'
_chemical_formula_moiety         'C8 H15 N3 S'
_chemical_formula_sum            'C8 H15 N3 S'
_chemical_formula_weight         185.29
_chemical_name_systematic
;
1-(Cycloheptylidene)thiosemicarbazide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 92.273(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7584(8)
_cell_length_b                   11.7060(7)
_cell_length_c                   13.3452(8)
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0003
_cell_measurement_theta_min      3.9102
_cell_volume                     1991.5(2)
_computing_cell_refinement
;
SAINT (Bruker 2004)
;
_computing_data_collection
;
APEX2 (Bruker 2004)
;
_computing_data_reduction
;
SAINT (Bruker 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.1049
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.779
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0390P)^2^+0.6361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3464
_reflns_number_total             3912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4049sup1.cif
_cod_data_source_block           I
_cod_database_code               1552261
_cod_database_fobs_code          1552261
_shelx_hkl_checksum              63560
_shelx_res_checksum              88689