4-(Triphenylmethyl)phenol–triphenylphosphine oxide (1/1)
Ram K. R. Jetti; Weiss, Hans-Christoph; Venkat R. Thalladi; Boese, Roland; Ashwini Nangia; Gautam R. Desiraju; Acta Crystallographica Section C 55 (1999) 1530–1533; doi:10.1107/S0108270199006290

data_2008863
_publ_section_title
;
 4-(Triphenylmethyl)phenol--triphenylphosphine oxide (1/1)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1530
_journal_page_last               1533
_journal_paper_doi               10.1107/S0108270199006290
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C25 H20 O1, C18 H15 O1 P1'
_chemical_formula_sum            'C43 H35 O2 P'
_chemical_formula_weight         614.68
_chemical_melting_point          476
_chemical_name_common
;
4-(Triphenylmethyl)phenol-Triphenylphosphine Oxide(1/1)
;
_chemical_name_systematic
;
1:1 Complex of 4-(Triphenylmethyl)phenol and Triphenylphosphine Oxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.988(2)
_cell_angle_beta                 89.819(2)
_cell_angle_gamma                73.151(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3101(8)
_cell_length_b                   12.4840(11)
_cell_length_c                   14.7622(14)
_cell_measurement_reflns_used    3350
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.19
_cell_volume                     1642.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.773
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method
;Fullsphere data collection in \w at 0.3\% scan width, 120 frames and \F =
 0\%,
and in \F at 0.3\% scan width, four runs with 600 frames, and
\w = 135,
 143, 156 and 169\%
;
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14578
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         2.19
_diffrn_standards_interval_count
;
area detector data, no standard reflections used
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.3827P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.167
_reflns_number_gt                4581
_reflns_number_total             6453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1472.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.3827P] where P = (Fo^2^+2Fc^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^)+(0.0890P)^2^+0.3827P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C43 H35 O2 P1'
_cod_database_code               2008863