PH-Functional Phosphines with 1,1'-Biphenyl-2,2'-bis(methylene) and 1,1'-Binaphthyl-2,2'-bis(methylene) Backbones
Frank Bitterer; Oliver Herd; Michael Kühnel; Othmar Stelzer; Norbert Weferling; William S. Sheldrick; Jutta Hahn; Sabine Nagel; Notker Rösch; Inorganic Chemistry 37 (1998) 6408–6417; doi:10.1021/ic980346z

data_4323198
_publ_section_title
;
 PH-Functional Phosphines with 1,1'-Biphenyl-2,2'-bis(methylene) and
 1,1'-Binaphthyl-2,2'-bis(methylene) Backbones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6408
_journal_page_last               6417
_journal_paper_doi               10.1021/ic980346z
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C25.5 H21 P'
_chemical_formula_weight         358.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.723(2)
_cell_length_b                   25.746(5)
_cell_length_c                   7.892(2)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1937.0(8)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        XDISK
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 4-circle-diffractometer'
_diffrn_measurement_method       '\w scans '
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2741
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2527
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_obs          0.0728
_refine_ls_shift/esd_max         4.117
_refine_ls_shift/esd_mean        0.197
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1323P)^2^+1.8296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2246
_refine_ls_wR_factor_obs         0.1951
_reflns_number_observed          1780
_reflns_number_total             2527
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980346z.cif
_cod_data_source_block           stel
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1323P)^2^+1.8296P] 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^)+(0.1323P)^2^+1.8296P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1937.0(7)
_cod_original_formula_sum        'C25.50 H21 P'
_cod_database_code               4323198