Preparation, structure and coordination properties of 3,3-bis(diisopropylamino)-3-thioxo-1-(2,4,6-tri-tert-butylphenyl)-1,3-diphosphapropene
Liang, Hongze; Ito, Shigekazu; Yoshifuji, Masaaki; Organic & Biomolecular Chemistry 1 (2003) 3054–; doi:10.1039/b305216h

data_7151480
_publ_section_title
;
 Preparation, structure and coordination properties of
 3,3-bis(diisopropylamino)-3-thioxo-1-(2,4,6-tri-tert-butylphenyl)-1,3-diphosphapropene
;
_journal_issue                   17
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3054
_journal_paper_doi               10.1039/b305216h
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C31 H57 Cl N2 P2 S'
_chemical_formula_weight         587.27
_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'
_audit_creation_date             'Fri Oct 11 17:33:52 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                92.549(8)
_cell_angle_beta                 111.862(3)
_cell_angle_gamma                85.841(9)
_cell_formula_units_Z            4
_cell_length_a                   14.2800(4)
_cell_length_b                   25.481(2)
_cell_length_c                   10.8300(3)
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     3647.0(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_measured_fraction_theta_full 0.8751
_diffrn_measured_fraction_theta_max 0.8751
_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  0.057
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25003
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.758
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     667
_refine_ls_number_reflns         5129
_refine_ls_R_factor_gt           0.1372
_refine_ls_shift/su_max          0.0169
_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         0.1851
_reflns_number_gt                5129
_reflns_number_total             4876
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b305216h.txt
_cod_data_source_block           amino
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C31 H57 Cl N2 P2 S '
_cod_database_code               7151480