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_4074881
_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         'C38 H48 O4 P2 Si W '
_chemical_formula_sum            'C38 H48 O4 P2 Si W'
_chemical_formula_weight         842.68
_chemical_melting_point          241.0(10)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.04(2)
_cell_angle_beta                 102.946(6)
_cell_angle_gamma                95.85(2)
_cell_formula_units_Z            2
_cell_length_a                   11.203(5)
_cell_length_b                   19.351(5)
_cell_length_c                   9.385(4)
_cell_measurement_reflns_used    6999
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1944.6(13)
_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_measured_fraction_theta_full 0.9123
_diffrn_measured_fraction_theta_max 0.9123
_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  0.065
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15297
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         7.05
_refine_diff_density_min         -3.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7374
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00250|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                7374
_reflns_number_total             8128
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om050972lsi20051111_115835.cif
_cod_data_source_block           7
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '240-242' was changed to '241.0(10)'
- 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        1944(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C38 H48 O4 P2 Si W '
_cod_database_code               4074881