2-[(5-Phenyl-2,3-dihydro-6<i>H</i>-1,3,4-thiadiazin-2-ylidene)amino]-3-pyridinol
Josef Macíček; Olyana Angelova; Veneta Kalcheva; Madlena Tosheva; Acta Crystallographica Section C 50 (1994) 252–254; doi:10.1107/S0108270193011916

data_2009479
_publ_contact_author
;
     Dr Josef Macicek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     Bulgaria
;
_publ_section_title
2-[(5-Phenyl-2,3-dihydro-6<i>H</i>-1,3,4-thiadiazin-2-ylidene)amino]-3-pyridinol
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              252
_journal_page_last               254
_journal_paper_doi               10.1107/S0108270193011916
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     '(C5 H4 N O) N (C3 H3 N2 S) (C6 H5)'
_chemical_formula_sum            'C14 H12 N4 O S'
_chemical_formula_weight         284.34
_chemical_name_systematic
;
2-{[5-Phenyl-1,3,4(3H)-thiadiazin-2-yl]imino}-3-pyridinol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'as coded in SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Mac\'i\<cek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 91.97(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.679(2)
_cell_length_b                   8.3010(10)
_cell_length_c                   13.5540(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      20.46
_cell_volume                     1313.2(3)
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; unpublished)'
_computing_structure_refinement  'SDP/PDP (Enraf-Nonius, 1985)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous scan profiles'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5191
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.9798
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.210
_refine_ls_goodness_of_fit_all   2.171
_refine_ls_goodness_of_fit_obs   1.480
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.001F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.059
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          1634
_reflns_number_total             2577
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            na1048.cif
_cod_data_source_block           LRSA20123
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.001F)^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
(0.001F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1313.2(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009479