Structure of tris(nonafluoroisobutyl)phosphine oxide
Lynch, V. M.; Kampa, J. J.; Lagow, R. J.; Davis, B. E.; Acta Crystallographica Section C 49 (1993) 1549–1551; doi:10.1107/S0108270193000721

data_2001481
_publ_contact_author
;
    Dr. Vincent M. Lynch
    Department of Chemistry and Biochemistry
    University of Texas at Austin
    Austin, TX 78712, USA
;
_publ_section_title
;
 Structure of tris(nonafluoroisobutyl)phosphine oxide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1549
_journal_page_last               1551
_journal_paper_doi               10.1107/S0108270193000721
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 F27 O P'
_chemical_formula_weight         704.06
_chemical_name_systematic        'tris(nonafluoroisobutyl)phosphine oxide'
_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_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.300(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8294(9)
_cell_length_b                   19.627(3)
_cell_length_c                   15.702(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    193
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      8.8
_cell_volume                     2082.7(6)
_computing_data_collection       'Siemens (1989) P3/V Data Collection System'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'FUER (Larson, 1982)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      193.0(10)
_diffrn_measurement_device       'Nicolet R3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7604
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.3674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.24
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       3.2E-7(2)
_refine_ls_extinction_method     'modified Larson, SHELXTL-Plus'
_refine_ls_goodness_of_fit_obs   1.379
_refine_ls_hydrogen_treatment    'no hydrogens'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3136
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_obs          0.0331
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0459
_refine_ls_wR_factor_obs         0.0430
_reflns_number_observed          3136
_reflns_number_total             3686
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            br1029.cif
_cod_data_source_block           br1029
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0004F^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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2082.8(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 F27 O1 P1'
_cod_database_code               2001481