[4,4',6,6'-Tetramethyl-(2,2'-isobutylidenedi-<i>o</i>-phenylene)] (2,6,7-Trioxa-1-phosphabicyclo[2.2.2]oct-4-ylmethyl) Phosphite, C~25~H~32~P~2~O~6~
Elnagar, H. Y.; Layman, W. J.; Fronczek, F. R.; Acta Crystallographica Section C 51 (1995) 1177–1179; doi:10.1107/S0108270194011169

data_2003523
_publ_section_title
;
 [4,4',6,6'-Tetramethyl-(2,2'-isobutylidenedi-<i>o</i>-phenylene)]
 (2,6,7-Trioxa-1-phosphabicyclo[2.2.2]oct-4-ylmethyl) Phosphite,
 C~25~H~32~P~2~O~6~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1177
_journal_page_last               1179
_journal_paper_doi               10.1107/S0108270194011169
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ' Recrystallization fron ethyl acetate-heptane'
_chemical_formula_sum            'C25 H32 O6 P2'
_chemical_formula_weight         490.5
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.761(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9111(10)
_cell_length_b                   16.036(2)
_cell_length_c                   13.1202(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     2500.6(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5335
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.89
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       Fragment
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       7.1E-7(6)
_refine_ls_extinction_method     '(I + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.762
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     427
_refine_ls_number_reflns         3925
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          3925
_reflns_number_total             4913
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1023.cif
_cod_data_source_block           bk1023a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^[\s^2^(I) +
(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2500.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003523