Cyclopentanone Tosylhydrazone and Cyclohexanone Tosylhydrazone
William H. Ojala; William B. Gleason; Acta Crystallographica Section C 54 (1998) 63–66; doi:10.1107/S0108270197011682

data_2006969
_publ_section_title
;
 Cyclopentanone Tosylhydrazone and Cyclohexanone Tosylhydrazone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              63
_journal_page_last               66
_journal_paper_doi               10.1107/S0108270197011682
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C13 H18 N2 O2 S '
_chemical_formula_sum            'C13 H18 N2 O2 S'
_chemical_formula_weight         266.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.258(6)
_cell_angle_beta                 93.769(7)
_cell_angle_gamma                75.799(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1893(8)
_cell_length_b                   11.0454(8)
_cell_length_c                   6.1106(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      48.8
_cell_volume                     657.77(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4853
_diffrn_reflns_theta_max         70.12
_diffrn_standards_decay_%        -2.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             284.00
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.4335E-05
_refine_ls_extinction_method     Zachariasen_(1963)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.194
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0342
_refine_ls_shift/esd_max         0.0024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0385
_reflns_number_observed          2020
_reflns_number_total             2428
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            sx1033.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 36 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/\s^2^(Fo^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4Fo^2^/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        657.8(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C13 H18 N2 O2 S '
_cod_database_code               2006969