Crystal Structure of (<i>Z</i>)-4-[4-Fluorophenyl]thiosemicarbazide<sup>4</sup>
OSMAN, Uwaisulqarni M.; SILVARAJOO, Sharmili; BHAT, Irshad Ul Haq; RAZALI, Mohd Hasmizam; ROZAINI, Mohd Zul Helmi; RAVOOF, Thahira Begum S. A.; X-ray Structure Analysis Online 36 (2020) 49–50; doi:10.2116/xraystruct.36.49

data_1559972
_publ_section_title
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 Crystal Structure of
 (&lt;i&gt;Z&lt;/i&gt;)-4-[4-Fluorophenyl]thiosemicarbazide&lt;sup&gt;4&lt;/sup&gt;
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_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              49
_journal_page_last               50
_journal_paper_doi               10.2116/xraystruct.36.49
_journal_volume                  36
_journal_year                    2020
_chemical_formula_moiety         'C7 H8 F N3 S'
_chemical_formula_sum            'C7 H8 F N3 S'
_chemical_formula_weight         185.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.063(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1056(8)
_cell_length_b                   5.5177(4)
_cell_length_c                   12.5617(8)
_cell_measurement_reflns_used    31269
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.962
_cell_measurement_theta_min      0.872
_cell_volume                     839.06(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
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SHELXTL, PLATON (Spek, 2009)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
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Bruker SMART APEXII Duo CCD area-detector diffractometer 
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_diffrn_measurement_method       '\f and \w scans'
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31269
_diffrn_reflns_theta_full        30.27
_diffrn_reflns_theta_max         30.27
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0520P)^2^+0.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                1567
_reflns_number_total             2495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            36_49_1.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1559972