Tris(1-naphthyl) phosphite
Kirsten, Leo; Steyl, Gideon; Roodt, Andreas; Acta Crystallographica Section E 63 (2007) o2828–o2830; doi:10.1107/S1600536807019629

data_2213716
_publ_section_title
;
 Tris(1-naphthyl) phosphite
;
_journal_coeditor_code           CF2097
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2828
_journal_page_last               o2830
_journal_paper_doi               10.1107/S1600536807019629
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H21 O3 P'
_chemical_formula_moiety         'C30 H21 O3 P'
_chemical_formula_sum            'C30 H21 O3 P'
_chemical_formula_weight         460.44
_chemical_name_systematic
;
Tris(1-naphthyl) phosphite
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.782(2)
_cell_angle_beta                 97.780(2)
_cell_angle_gamma                92.8900(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5057(2)
_cell_length_b                   10.8272(4)
_cell_length_c                   14.6167(5)
_cell_measurement_reflns_used    5337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.25
_cell_volume                     1121.75(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker X8 APEXII
;
_diffrn_measurement_method       '\f and \w'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19931
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.040
_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^)+(0.0485P)^2^+0.4566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                4452
_reflns_number_total             5403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2097.cif
_cod_data_source_block           I
_cod_original_cell_volume        1121.75(6)
_cod_database_code               2213716
_cod_database_fobs_code          2213716