4-(Diphenylphosphinoyl)-3-methyl-<i>N</i>-phenyl-1,2-isoxazole-5-carboxamide
Reeske, Gregor; Schürmann, Markus; Preut, Hans; Mitchell, Terence Nigel; Acta Crystallographica Section C 56 (2000) e72–e72; doi:10.1107/S0108270100001098

data_2010664
_publ_section_title
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 4-(Diphenylphosphinoyl)-3-methyl-<i>N</i>-phenyl-1,2-isoxazole-5-carboxamide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e72
_journal_page_last               e72
_journal_paper_doi               10.1107/S0108270100001098
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C23 H19 N2 O3 P'
_chemical_formula_weight         402.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.8960(10)
_cell_angle_beta                 79.283(2)
_cell_angle_gamma                85.338(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4055(2)
_cell_length_b                   10.3008(4)
_cell_length_c                   13.6543(5)
_cell_measurement_reflns_used    11324
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.43
_cell_volume                     1006.27(6)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius KappaCCD software'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '10 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full .929
_diffrn_measured_fraction_theta_max .929
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
360 frames via \w-rotation (\D\w = 1\%) at different \q values
and two times 20 s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .0377
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11324
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .180
_refine_diff_density_min         -.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .998
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                2477
_reflns_number_total             3308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0211.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0617P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010664
_cod_database_fobs_code          2010664