Bis(2,4-di-<i>tert</i>-butylphenyl) Pentaerythritol Diphosphite
Barren, J. P.; Bryant, G. L.; Garbauskas, M. F.; Mahood, J. A.; Acta Crystallographica Section C 51 (1995) 1636–1639; doi:10.1107/S0108270195000965

data_2003746
_publ_section_title
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 Bis(2,4-di-<i>tert</i>-butylphenyl) Pentaerythritol Diphosphite
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1636
_journal_page_last               1639
_journal_paper_doi               10.1107/S0108270195000965
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'GE speciality chemicals'
_chemical_formula_moiety         'C33 H50 O6 P2'
_chemical_formula_sum            'C33 H50 O6 P2'
_chemical_formula_weight         604.7
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 96.89(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            24
_cell_length_a                   78.98(4)
_cell_length_b                   5.836(3)
_cell_length_c                   43.68(2)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    170
_cell_measurement_theta_max      44.3
_cell_measurement_theta_min      4.1
_cell_volume                     19988(17)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       Wyckoff
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            28386
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.5
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       'flat needle'
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.340
_refine_ls_extinction_coef       0.000051(4)
_refine_ls_extinction_method
'least-squares refinement of \c in (1+0.001\cF~c~^2^\l^3^/sin2\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_number_parameters     1295
_refine_ls_number_reflns         11299
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_obs          0.0423
_refine_ls_shift/esd_max         -0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0718P)^2^], where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1185
_refine_ls_wR_factor_obs         0.1099
_reflns_number_observed          9141
_reflns_number_total             11299
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as1091.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(Fo^2^)+(0.0718P)^2^],
where P=(Fo^2^+2F~c~^2^)/3' 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^(Fo^2^)+(0.0718P)^2^], where
P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        19987(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003746