<i>O,O</i>-Diphenyl 2-methyl-1-(3-phenylthioureido)propanephosphonate
Chęcińska, Lilianna; Małecka, Magdalena; Olszak, Tomasz A.; Kudzin, Zbigniew H.; Acta Crystallographica Section E 57 (2001) o1213–o1215; doi:10.1107/S1600536801019730

data_2200677
_publ_section_title
;
 <i>O,O</i>-Diphenyl 2-methyl-1-(3-phenylthioureido)propanephosphonate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1213
_journal_page_last               o1215
_journal_paper_doi               10.1107/S1600536801019730
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C23 H25 N2 O3 P S'
_chemical_formula_moiety         'C23 H25 N2 O3 P S'
_chemical_formula_sum            'C23 H25 N2 O3 P S'
_chemical_formula_weight         440.48
_chemical_name_systematic
;
O,O-diphenyl 1-(3-phenylthioureido)-2-methylpropanephosphonate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0610(10)
_cell_length_b                   20.5610(10)
_cell_length_c                   11.3750(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      22.52
_cell_volume                     2268.8(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1989a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989b)'
_computing_molecular_graphics
;
ORTEX (McArdle, 1995) and PLUTON92 (Spek, 1992)
;
_computing_publication_material  'PARST97 (Nardelli, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .919
_diffrn_measured_fraction_theta_max .919
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0664
_diffrn_reflns_av_sigmaI/netI    .0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4505
_diffrn_reflns_theta_full        72.60
_diffrn_reflns_theta_max         72.60
_diffrn_reflns_theta_min         4.30
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  .67144
_exptl_absorpt_correction_T_min  .40513
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      1.289
_exptl_crystal_density_method
'flotation in xylene, bromobenzene, heptane & toluene'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         .428
_refine_diff_density_min         -.419
_refine_ls_extinction_coef       .0159(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .918
_refine_ls_R_factor_all          .0714
_refine_ls_R_factor_gt           .0537
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0998P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1410
_reflns_number_gt                3042
_reflns_number_total             4266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv6079.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               2200677