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_7006420
_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         'C46 H68 P2 '
_chemical_formula_sum            'C46 H68 P2'
_chemical_formula_weight         682.99
_chemical_melting_point          313.5(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'
_audit_creation_date             'Wed Mar 9 23:05:55 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 89.711(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9000(4)
_cell_length_b                   24.1687(7)
_cell_length_c                   11.3333(5)
_cell_measurement_reflns_used    15541
_cell_measurement_temperature    140
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     4355.1(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 0.9889
_diffrn_measured_fraction_theta_max 0.9889
_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  0.084
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35515
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.673
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4764
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          0.1276
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                4764
_reflns_number_total             9885
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b510432g.txt
_cod_data_source_block           cPr-DPCB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '312-315' was changed to '313.5(15)'
- 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_formula_sum        'C46 H68 P2 '
_cod_database_code               7006420