Benzoylmethylenetriphenylphosphorane, C~26~H~21~OP
Kalyanasundari, M.; Panchanatheswaran, K.; Parthasarathi, V.; Robinson, W.T.; Wen, H.; Acta Crystallographica Section C 50 (1994) 1738–1741; doi:10.1107/S0108270194001137

data_2010142
_publ_section_title
;
 Benzoylmethylenetriphenylphosphorane, C~26~H~21~OP
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1738
_journal_page_last               1741
_journal_paper_doi               10.1107/S0108270194001137
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H21 O1 P1'
_chemical_formula_sum            'C26 H21 O P'
_chemical_formula_weight         380.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 105.02(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   18.978(7)
_cell_length_b                   10.921(5)
_cell_length_c                   19.620(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    148
_cell_measurement_theta_max      31
_cell_measurement_theta_min      5
_cell_volume                     3927(3)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8058
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      1.28
_exptl_crystal_density_method    'flotation in heptane and CCl~4~'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.37
_refine_ls_goodness_of_fit_obs   1.5726
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     410
_refine_ls_number_reflns         3140
_refine_ls_R_factor_obs          0.0625
_refine_ls_shift/esd_max         0.103
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0476
_reflns_number_observed          3140
_reflns_number_total             7758
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            al1075.cif
_cod_data_source_block           al1075_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C26 H21 O1 P1'
_cod_database_code               2010142