1-(Thiophen-2-yl)ethanone thiosemicarbazone
Gaye, Papa Aly; Sy, Adama; Sarr, Aminata Diassé; Gaye, Mohamed; Besnard, Celine; Acta Crystallographica Section E 67 (2011) o1168–; doi:10.1107/S1600536811011986

data_2230108
_publ_section_title
;
 1-(Thiophen-2-yl)ethanone thiosemicarbazone
;
_journal_coeditor_code           PB2061
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1168
_journal_paper_doi               10.1107/S1600536811011986
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H9 N3 S2'
_chemical_formula_moiety         'C7 H9 N3 S2'
_chemical_formula_sum            'C7 H9 N3 S2'
_chemical_formula_weight         199.31
_chemical_name_systematic
;
1-(Thiophen-2-yl)ethanone thiosemicarbazone
;
_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                104.575(8)
_cell_angle_beta                 103.345(8)
_cell_angle_gamma                108.227(8)
_cell_formula_units_Z            4
_cell_length_a                   9.0037(9)
_cell_length_b                   9.7800(9)
_cell_length_c                   12.1428(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    140
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     925.52(18)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_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    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      140
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13175
_diffrn_reflns_theta_full        27.202
_diffrn_reflns_theta_max         30.912
_diffrn_reflns_theta_min         2.341
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.0008519
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 17.0 19.0 6.62
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0527
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                4634
_reflns_number_total             5386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2061.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2230108
_cod_database_fobs_code          2230108