[3,3-Dimethyl-1-(2-pyridylthio)butyl]methyl(2,4,6-trimethylphenyl)phosphine Oxide
Wieczorek, W.; Acta Crystallographica Section C 51 (1995) 2108–2110; doi:10.1107/S0108270195004100

data_2004062
_publ_section_title
;
 [3,3-Dimethyl-1-(2-pyridylthio)butyl]methyl(2,4,6-trimethylphenyl)phosphine
 Oxide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2108
_journal_page_last               2110
_journal_paper_doi               10.1107/S0108270195004100
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C21 H30 N O P S'
_chemical_formula_sum            'C21 H30 N O P S'
_chemical_formula_weight         375.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 114.870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7590(10)
_cell_length_b                   27.5610(10)
_cell_length_c                   8.9410(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      18.0
_cell_volume                     2181.8(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -011
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3931
_diffrn_reflns_theta_max         69.91
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.04
_exptl_absorpt_correction_T_max  .994
_exptl_absorpt_correction_T_min  .952
_exptl_absorpt_correction_type
'empirical (North, Phillips & Mathews, 1968; Frenz, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143(3)
_exptl_crystal_density_meas      1.13
_exptl_crystal_density_method    'flotation in a CH~3~I/C~6~H~6~ solution'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .12
_refine_diff_density_max         .23
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.03
_refine_ls_hydrogen_treatment    'refU (riding, C---H 0.96\%A)'
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3079
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00025F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .053
_reflns_number_observed          3079
_reflns_number_total             3707
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sh1109.cif
_cod_data_source_block           sh1109a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00025F^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) +
0.00025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004062