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_4074882
_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_sum            'C34 H48 P2 S Si'
_chemical_formula_weight         578.85
_chemical_melting_point          97.5(5)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.706(2)
_cell_length_b                   27.180(2)
_cell_length_c                   13.821(2)
_cell_measurement_reflns_used    39155
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     6651.3(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 0.9152
_diffrn_measured_fraction_theta_max 0.9152
_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  0.156
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            48169
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.07
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     686
_refine_ls_number_reflns         6490
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.0115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                4995
_reflns_number_total             7629
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om050972lsi20051111_115854.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '97-98' was changed to '97.5(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        6651(1)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C34 H48 P2 S Si '
_cod_database_code               4074882