Structural and Coordination Properties of 3,3-Diphenyl-1- (2,4,6-tri-tert-butylphenyl)-2-(trimethylsilyl)-1,3-diphosphapropene Derivatives Showing Interesting Conformational Features
Ito, Shigekazu; Nishide, Katsunori; Yoshifuji, Masaaki; Organometallics 25 (2006) 1424–1430; doi:10.1021/om050972l

data_4074879
_publ_section_title
;
 Structural and Coordination Properties of 3,3-Diphenyl-1-
 (2,4,6-tri-tert-butylphenyl)-2-(trimethylsilyl)-1,3-diphosphapropene
 Derivatives Showing Interesting Conformational Features
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1424
_journal_page_last               1430
_journal_paper_doi               10.1021/om050972l
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C34 H48 P2 Si '
_chemical_formula_sum            'C34 H48 P2 Si'
_chemical_formula_weight         546.79
_chemical_melting_point          124.5(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.791(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2492(7)
_cell_length_b                   29.368(1)
_cell_length_c                   11.0728(8)
_cell_measurement_reflns_used    13723
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.7
_cell_volume                     3284.4(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.9607
_diffrn_measured_fraction_theta_max 0.9607
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26757
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3590
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                3590
_reflns_number_total             7249
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            om050972lsi20051111_115752.cif
_cod_data_source_block           1C
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '124-125' was changed to '124.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3284.3(3)
_cod_original_formula_sum        'C34 H48 P2 Si '
_cod_database_code               4074879