3-Sulfure de 3-mercapto-5,7-diméthyl-2-phényl-3<i>H</i>-[1,4,2]diazaphospholo[1,5-<i>a</i>]pyridinium
Rodier, N.; Cense, J.-M.; Robert, J.-M.; Robert-Piessard, S.; Courant, J.; Le Baut, G.; Acta Crystallographica Section C 50 (1994) 810–813; doi:10.1107/S0108270193010327

data_2009730
_publ_section_title
;3-Sulfure de
 3-mercapto-5,7-dim\'ethyl-2-ph\'enyl-3<i>H</i>-[1,4,2]diazaphospholo[1,5-<i>a</i>]pyridinium
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              810
_journal_page_last               813
_journal_paper_doi               10.1107/S0108270193010327
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H13 N2 P S2'
_chemical_formula_weight         304.38
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.71(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.492(2)
_cell_length_b                   14.067(2)
_cell_length_c                   12.273(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      8.91
_cell_volume                     1449.2(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2458
_diffrn_reflns_theta_max         65
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.24
_exptl_absorpt_correction_T_max  1.43
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Jaune orang\'e'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       Parall\'el\'epip\'edique
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.26(6)
_refine_diff_density_min         -0.23(6)
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1529
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1529
_reflns_number_total             2458
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            pa1065.cif
_cod_data_source_block           pa1065_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1449.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009730