(2-Hydroxy-5-methylphenyl)diphenylphosphine oxide
Bélanger-Gariépy, Francine; Dartiguenave, Michèle; Loiseau, Frédérique; Beauchamp, André L.; Acta Crystallographica Section C 56 (2000) e338–e339; doi:10.1107/S0108270100008878

data_2011243
_publ_section_title
;
 (2-Hydroxy-5-methylphenyl)diphenylphosphine oxide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e338
_journal_page_last               e339
_journal_paper_doi               10.1107/S0108270100008878
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C19 H17 O2 P'
_chemical_formula_sum            'C19 H17 O2 P'
_chemical_formula_weight         308.30
_chemical_name_systematic
;
(2-Hydroxy-4-methylphenyl)bis(4-methylphenyl)phosphine 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'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.730(2)
_cell_length_b                   9.659(2)
_cell_length_c                   15.287(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      20.00
_cell_volume                     1582.9(5)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRC-2 and NRC-2A (Ahmed et al, 1973)'
_computing_molecular_graphics    'ORTEPII (Johnson (1976) in NRCVAX'
_computing_publication_material  'NRCVAX and SHELXL93'
_computing_structure_refinement
'NRCVAX (Gabe et al, 1989) and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus xray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .0190
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11236
_diffrn_reflns_theta_max         69.78
_diffrn_reflns_theta_min         4.93
_diffrn_standards_decay_%        'variation  2.2%'
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  .777
_exptl_absorpt_correction_T_min  .539
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORP in NRCVAX; Gabe et al, 1989)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          .62
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .18
_refine_diff_density_max         .492
_refine_diff_density_min         -.287
_refine_ls_extinction_coef       .0062(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.092
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.5028P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .104
_refine_ls_wR_factor_ref         .103
_reflns_number_gt                2666
_reflns_number_total             2994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0310.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011243