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_4074883
_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            'C36 H52 Cl6 P2 Pd Si'
_chemical_formula_weight         893.97
_chemical_melting_point          217.5(15)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.279(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.961(5)
_cell_length_b                   14.094(3)
_cell_length_c                   19.103(5)
_cell_measurement_reflns_used    22145
_cell_measurement_temperature    223
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.1
_cell_volume                     4536(2)
_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 0.8152
_diffrn_measured_fraction_theta_max 0.8152
_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  0.076
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14256
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.37
_refine_diff_density_min         -3.57
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.831
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6892
_refine_ls_R_factor_gt           0.1364
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.12000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3550
_reflns_number_gt                4653
_reflns_number_total             6892
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om050972lsi20051111_115915.cif
_cod_data_source_block           9
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '216-219' was changed to '217.5(15)'
- 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        4536(1)
_cod_original_formula_sum        'C36 H52 Cl6 P2 Pd Si '
_cod_database_code               4074883