2,5-Diphenyl-3,4-bis(trimethylsilyl)-1-phosphacyclopentadienide as a Ligand at Calcium, Strontium, and Tin(II)
Matthias Westerhausen; Matthias H. Digeser; Heinrich Nöth; Werner Ponikwar; Thomas Seifert; Kurt Polborn; Inorganic Chemistry 38 (1999) 3207–3214; doi:10.1021/ic981132k

data_4322097
_publ_contact_author
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    Matthias Westerhausen
    Institut fuer Anorganische Chemie
    Ludwig-Maximilians-Universitaet Muenchen
    Meiserstr. 1
    D-80333 Muenchen
    Germany
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_publ_contact_author_email       maw@anorg.chemie.uni-muenchen.de
_publ_contact_author_fax         '+49 (89) 5902 578'
_publ_contact_author_phone       '+49 (89) 5902 638'
_publ_section_title
;
 2,5-Diphenyl-3,4-bis(trimethylsilyl)-1-phosphacyclopentadienide as a
 Ligand at Calcium, Strontium, and Tin(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3207
_journal_page_last               3214
_journal_paper_doi               10.1021/ic981132k
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C44 H56 P2 Si4 Sn'
_chemical_formula_weight         877.88
_chemical_melting_point          472(2)
_chemical_name_systematic
; 
 Bis(2,5-diphenyl-3,4-bis(trimethylsilyl)phosphacyclopentadienyl Tin(II) 
;
_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
_cell_angle_alpha                87.6670(10)
_cell_angle_beta                 79.4380(10)
_cell_angle_gamma                72.6840(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5325(4)
_cell_length_b                   13.1258(4)
_cell_length_c                   14.8161(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2287.10(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'SMART-CCD area detector'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13222
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_obs          0.0304
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+1.9136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0692
_refine_ls_wR_factor_obs         0.0649
_reflns_number_observed          6136
_reflns_number_total             7128
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981132k_3.cif
_cod_data_source_block           snpc4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+1.9136P] 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^)+(0.0148P)^2^+1.9136P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322097