Synthesis and Coordination Chemistry of a Novel Bidentate Phosphine: 6-(Diphenylphosphino)-1,3,5-triaza-7-phosphaadamantane (PTA-PPh2)
Wong, Gene W.; Harkreader, Jennifer L.; Mebi, Charles A.; Frost, Brian J.; Inorganic Chemistry 45 (2006) 6748–6755; doi:10.1021/ic060576a

data_4332629
_publ_section_title
;
 Synthesis and Coordination Chemistry of a Novel Bidentate
 Phosphine:&#x00A0; 6-(Diphenylphosphino)-1,3,5-triaza-7-phosphaadamantane
 (PTA-PPh2)
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6748
_journal_page_last               6755
_journal_paper_doi               10.1021/ic060576a
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C28 H27 N3 O4 P2 W'
_chemical_formula_weight         715.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.847(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.015(2)
_cell_length_b                   12.534(3)
_cell_length_c                   11.605(2)
_cell_measurement_reflns_used    5589
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.95
_cell_measurement_theta_min      2.31
_cell_volume                     1361.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14622
_diffrn_reflns_theta_full        32.37
_diffrn_reflns_theta_max         32.37
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    4.400
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pale
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.14
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.424
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_refine_ls_number_reflns         5022
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_refine_ls_R_factor_all          0.0540
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4161
_reflns_number_total             5022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060576asup4.cif
_cod_data_source_block           bjf146
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4332629