Arrays of P═O Dipoles As a Recurrent Structural Motif in Bis-Diphenylphosphine Oxides, Established from Powder X-ray Diffraction
Lim, Gin Keat; Zhou, Zhongfu; Fujii, Kotaro; Calcagno, Patrizia; Tedesco, Emilio; Kitchin, Simon J.; Kariuki, Benson M.; Philp, Douglas; Harris, Kenneth D. M.; Crystal Growth & Design 10 (2010) 3814–; doi:10.1021/cg100715v

data_4501926
_publ_section_title
;
 Arrays of P&#x2550;O Dipoles As a Recurrent Structural Motif in
 Bis-Diphenylphosphine Oxides, Established from Powder X-ray Diffraction
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3814
_journal_paper_doi               10.1021/cg100715v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C27 H26 O2 P2'
_chemical_formula_weight         444.45
_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_date             2009-04-16T13:08
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-04-16T13:08  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                82.8493(17)
_cell_angle_beta                 78.8468(26)
_cell_angle_gamma                66.0517(16)
_cell_formula_units_Z            4
_cell_length_a                   11.9119(5)
_cell_length_b                   13.0972(5)
_cell_length_c                   17.4684(6)
_cell_volume                     2440.42(17)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2009-04-16T13:08|PO3|kfujii|D5000
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0192
_pd_meas_2theta_range_max        57.9728
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        2760
_pd_phase_name
'from C:/Documents and Settings/tester2/My Documents/data/PO3final/'
_pd_proc_2theta_range_inc        0.0192
_pd_proc_2theta_range_max        57.94258
_pd_proc_2theta_range_min        4.96978
_pd_proc_info_datetime           2009-04-16T13:08:48
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1946.86     2:    2063.51     3:    2248.35     4:    2154.99    
      5:    1916.11     6:    1802.24     7:    2009.48     8:    2132.02    
      9:    2272.35    10:    2061.14    11:    2243.41    12:    2156.33    
     13:    1864.12    14:    1470.05    15:    1436.61    16:    1157.29    
     17:    1196.32    18:    991.887    19:    1018.90    20:    981.163    
     21:    894.367    22:    911.388    23:    883.084    24:    956.668    
     25:    818.673    26:    860.736    27:    811.424    28:    823.321    
     29:    766.942    30:    710.205    31:    649.376    32:    663.499    
     33:    607.907    34:    592.210    35:    551.921    36:    518.763    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0281
_pd_proc_ls_prof_wR_expected     0.0217
_pd_proc_ls_prof_wR_factor       0.0361
_pd_proc_number_of_points        2760
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.32
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_restraints     399
_refine_ls_R_Fsqd_factor         0.04308
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.592
_reflns_d_resolution_low         17.116
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              -7
_reflns_limit_l_max              11
_reflns_limit_l_min              -10
_reflns_number_total             2548
_cod_data_source_file            cg100715v_si_001.cif
_cod_data_source_block           PO3_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (460
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (204 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2440.41(20)
_cod_database_code               4501926
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000