1,4-Phenylenebis(diphenylphosphine oxide)
Alexander, N. C.; Robinson, B. H.; Simpson, J.; Acta Crystallographica Section C 53 (1997) 465–467; doi:10.1107/S0108270196014709

data_2006057
_publ_section_title
;
 1,4-Phenylenebis(diphenylphosphine oxide)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              465
_journal_page_last               467
_journal_paper_doi               10.1107/S0108270196014709
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C30 H24 O2 P2'
_chemical_formula_sum            'C30 H24 O2 P2'
_chemical_formula_weight         478.43
_chemical_name_systematic
;
1,4-phenylenebis(diphenylphosphine oxide)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.88(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.906(4)
_cell_length_b                   12.009(7)
_cell_length_c                   14.643(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.22
_cell_measurement_theta_min      3.75
_cell_volume                     1208.0(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_structure_refinement  'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1981
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0.99
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   'empirical \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             500
_exptl_crystal_size_max          1.02
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.3996
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000106F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0451
_refine_ls_wR_factor_obs         0.0405
_reflns_number_observed          1280
_reflns_number_total             1981
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1247.cif
_cod_data_source_block           1247fg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.000106F^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) +
0.000106F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006057