Structural and coordination properties of 1,2-bis(cyclopropyl)-3,4-bis(2,4,6-tri-tert-butylphenyl)-3,4-diphosphinidenecyclobutene prepared by dehydrogenative homocoupling of 3-cyclopropyl-1-(2,4,6-tri-tert-butylphenyl)-1-phosphaallene.
Ito, Shigekazu; Freytag, Matthias; Yoshifuji, Masaaki; Dalton transactions (Cambridge, England : 2003)  (2006) 710–713; doi:10.1039/b510432g

data_7006419
_publ_section_title
;
 Structural and coordination properties of
 1,2-bis(cyclopropyl)-3,4-bis(2,4,6-tri-tert-butylphenyl)-3,4-diphosphinidenecyclobutene
 prepared by dehydrogenative homocoupling of
 3-cyclopropyl-1-(2,4,6-tri-tert-butylphenyl)-1-phosphaallene.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              710
_journal_page_last               713
_journal_paper_doi               10.1039/b510432g
_journal_year                    2006
_chemical_formula_moiety         'C24 H38 Br O P '
_chemical_formula_sum            'C24 H38 Br O P'
_chemical_formula_weight         453.44
_chemical_melting_point          77.0(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                105.593(2)
_cell_angle_beta                 96.440(4)
_cell_angle_gamma                90.888(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9117(5)
_cell_length_b                   13.2871(5)
_cell_length_c                   9.7067(5)
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1222.14(10)
_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 0.9130
_diffrn_measured_fraction_theta_max 0.9130
_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  0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9728
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4388
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.0038
_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         0.0775
_reflns_number_gt                4388
_reflns_number_total             5101
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b510432g.txt
_cod_data_source_block           No.4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '76-78' was changed to '77.0(10)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1222.1(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C24 H38 Br O P '
_cod_database_code               7006419