Tris(1<i>H</i>-inden-1-yl)phosphane
Cantrell, Timothy; Perrotin, Philippe; Twamley, Brendan; Shapiro, Pamela J.; Acta Crystallographica Section E 63 (2007) o2044–o2045; doi:10.1107/S160053680701389X

data_2213309
_publ_section_title
;
 Tris(1<i>H</i>-inden-1-yl)phosphane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2044
_journal_page_last               o2045
_journal_paper_doi               10.1107/S160053680701389X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C27 H21 P'
_chemical_formula_sum            'C27 H21 P'
_chemical_formula_weight         376.41
_chemical_name_common            trisindenylphosphine
_chemical_name_systematic
;
Tris-(1H-inden-1-yl)-phosphane
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.191(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.540(2)
_cell_length_b                   16.371(2)
_cell_length_c                   11.9778(17)
_cell_measurement_reflns_used    9389
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.15
_cell_volume                     1994.6(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      89(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29580
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.9786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                3118
_reflns_number_total             3621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2112.cif
_cod_data_source_block           I
_cod_original_cell_volume        1994.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213309
_cod_database_fobs_code          2213309