Tetrabutylammonium 5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thiolate
Singh, N. K.; Pandey, A. K.; Singh, M.; Bharty, M. K.; Butcher, Ray J.; Acta Crystallographica Section E 63 (2007) o4327–o4327; doi:10.1107/S1600536807049471

data_2215846
_publ_section_title
;
 Tetrabutylammonium 5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thiolate
;
_journal_coeditor_code           CI2477
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4327
_journal_page_last               o4327
_journal_paper_doi               10.1107/S1600536807049471
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H36 N +, C8 H5 N2 O2 S -'
_chemical_formula_moiety         'C16 H36 N +, C8 H5 N2 O2 S -'
_chemical_formula_sum            'C24 H41 N3 O2 S'
_chemical_formula_weight         435.66
_chemical_name_systematic
;
Tetrabutylammonium 5-(2-hydroxyphenyl)-1,3,4-oxadiazole-2-thiolate
;
_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'
_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                 97.710(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.600(6)
_cell_length_b                   13.228(5)
_cell_length_c                   23.957(9)
_cell_measurement_reflns_used    7605
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.22
_cell_volume                     5213(3)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51583
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.9288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            cOlorless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         12911
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+2.3996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                5952
_reflns_number_total             12911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2477.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215846
_cod_database_fobs_code          2215846