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_4501927
_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            'C29 H30 O2 P2'
_chemical_formula_weight         472.50
_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             2009-04-16T17:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-04-16T17:58  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                75.0714(24)
_cell_angle_beta                 83.8700(28)
_cell_angle_gamma                82.9981(25)
_cell_formula_units_Z            2
_cell_length_a                   5.79864(11)
_cell_length_b                   14.5148(5)
_cell_length_c                   15.7060(4)
_cell_volume                     1263.85(6)
_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                     2009-04-16T17:58|PO5||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0192
_pd_meas_2theta_range_max        59.7008
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        2850
_pd_phase_name                   'from C:/Users/kotarokf/Desktop/PO5/PO5+H.cif'
_pd_proc_2theta_range_inc        0.0192
_pd_proc_2theta_range_max        59.66897
_pd_proc_2theta_range_min        4.96817
_pd_proc_info_datetime           2009-04-16T17:58:44
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    2344.72     2:    2477.56     3:    2606.55     4:    2510.44    
      5:    2305.39     6:    2149.20     7:    2187.97     8:    2271.21    
      9:    2397.53    10:    2302.17    11:    2363.93    12:    2103.27    
     13:    1714.99    14:    1537.31    15:    1466.65    16:    1295.82    
     17:    1025.69    18:    1048.63    19:    901.340    20:    864.267    
     21:    804.261    22:    815.924    23:    801.081    24:    798.512    
     25:    738.131    26:    704.733    27:    701.724    28:    639.857    
     29:    661.632    30:    567.223    31:    553.872    32:    530.687    
     33:    491.823    34:    453.030    35:    437.870    36:    416.985    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.91137  h= 1.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.87006, Max=   1.32101
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 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        0.0270
_pd_proc_ls_prof_wR_expected     0.0249
_pd_proc_ls_prof_wR_factor       0.0398
_pd_proc_number_of_points        2850
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_restraints     216
_refine_ls_R_Fsqd_factor         0.11831
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.547
_reflns_d_resolution_low         15.129
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              -8
_reflns_limit_l_max              10
_reflns_limit_l_min              -9
_reflns_number_total             1436
_cod_data_source_file            cg100715v_si_002.cif
_cod_data_source_block           PO5_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 (265
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 (114 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1263.85(4)
_cod_database_code               4501927
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000