1-(<i>tert</i>-Butyl)-3-(2-pyridyl)thiourea
Angelova, Olyana; Kossev, Krasimir; Atanasov, Vladimir; Acta Crystallographica Section C 55 (1999) 220–222; doi:10.1107/S0108270198009615

data_2008171
_publ_section_title
;
 1-(<i>tert</i>-Butyl)-3-(2-pyridyl)thiourea
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              220
_journal_page_last               222
_journal_paper_doi               10.1107/S0108270198009615
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C H3)3 C N H C S N H (C5 N H4)'
_chemical_formula_moiety         'C10 H15 N3 S'
_chemical_formula_sum            'C10 H15 N3 S'
_chemical_formula_weight         209.31
_chemical_name_systematic        1-(tert-Butyl)-3-(2-pyridyl)thiourea
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.118(2)
_cell_length_b                   9.705(3)
_cell_length_c                   11.919(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    292
_cell_measurement_theta_max      11.3
_cell_measurement_theta_min      9.4
_cell_volume                     1160.8(5)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'SDP/PDP V3.0 (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6265
_diffrn_reflns_reduction_process
;
  F^2^ = (Int-2*(BgL+BgR))*ATN/(NPI*LP)
  \s(F^2^) = (Int+4*(BgL+BgR))^1/2^*ATN/(NPI*LP)
  where Int = Total count for the reflection,
        BgL = Left background count,
        BgR = Right background count,
        ATN = Attenuator factor (1.0 if unused),
        NPI = Ratio of the fastest possible scan rate to
  scan rate for the measurement,
        LP  = Lorentz-polarization correction.
  LP = 0.5*(cos^2^2\q~m~+cos^2^2\q~c~)/(1+cos^2^2\q~m~)+
       0.5*(1+cos2\q~m~+cos^2^2\q~c~)/[(1+cos2\q~m~)*sin(2\q~c~)]
  where \q~m~ = theta angle for the monochromator crystal (12.2 deg for Mo),
        \q~c~ = theta angle for sample crystal.
;
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1976
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.1606P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                2059
_reflns_number_total             2792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            na1341.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        1160.9(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008171