Reactivity of 2-Silyl- and 2-Stannyl-Substituted Phosphirenes
Panichakul, Duanghathai; Lim, Yi Wee; Mathey, François; Organometallics 29 (2010) 1985–; doi:10.1021/om100083e

data_4065698
_publ_section_title
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 Reactivity of 2-Silyl- and 2-Stannyl-Substituted Phosphirenes
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_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1985
_journal_paper_doi               10.1021/om100083e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C22 H19 O5 P Si W'
_chemical_formula_sum            'C22 H19 O5 P Si W'
_chemical_formula_weight         606.28
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.589(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5783(3)
_cell_length_b                   9.7533(3)
_cell_length_c                   12.4712(4)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      35.58
_cell_measurement_theta_min      2.67
_cell_volume                     1165.00(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30398
_diffrn_reflns_theta_full        35.73
_diffrn_reflns_theta_max         35.73
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    5.107
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.3095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     548
_refine_ls_number_reflns         10244
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0097P)^2^+0.1014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                9190
_reflns_number_total             10244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100083e_si_001.cif
_cod_data_source_block           mat35
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4065698