Molecular structure and absolute configuration of (<i>P</i>)-7-phenyldinaphtho[2,1-<i>b</i>;1',2'-<i>d</i>]phosphole
Tani, K.; Yamagata, T.; Tashiro, H.; Acta Crystallographica Section C 50 (1994) 769–771; doi:10.1107/S0108270193010625

data_2009680
_publ_section_title
;
 Molecular structure and absolute configuration of
 (<i>P</i>)-7-phenyldinaphtho[2,1-<i>b</i>;1',2'-<i>d</i>]phosphole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              769
_journal_page_last               771
_journal_paper_doi               10.1107/S0108270193010625
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C26 H17 P'
_chemical_formula_weight         360.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 93.456(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9127(9)
_cell_length_b                   7.9906(8)
_cell_length_c                   10.8248(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      21
_cell_volume                     942.20(15)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2876
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.31
_exptl_absorpt_correction_T_max  1.202
_exptl_absorpt_correction_T_min  1.001
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      1.2340(10)
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.771
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2665
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.0001
_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         0.0463
_reflns_number_observed          2665
_reflns_number_total             2785
_reflns_observed_criterion       F~o~>3.0\s(F~o~)
_cod_data_source_file            as1077.cif
_cod_data_source_block           as1077_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_cell_volume        942.20(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C26 H17 P1'
_cod_database_code               2009680