Water-Soluble Organometallic Compounds. 7.1 Further Studies of 1,3,5-Triaza-7-Phosphaadamantane Derivatives of Group 10 Metals, Including Metal Carbonyls and Hydrides
Donald J. Darensbourg; Jeffrey B. Robertson; David L. Larkins; Joseph H. Reibenspies; Inorganic Chemistry 38 (1999) 2473–2481; doi:10.1021/ic981243j

data_4322019
_publ_section_title
;
 Water-Soluble Organometallic Compounds. 7.1 Further Studies of
 1,3,5-Triaza-7-Phosphaadamantane Derivatives of Group 10 Metals,
 Including Metal Carbonyls and Hydrides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2473
_journal_page_last               2481
_journal_paper_doi               10.1021/ic981243j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C24 H56 B2 F8 N12 O4 P4 Pt'
_chemical_formula_weight         1069.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.079(5)
_cell_length_b                   21.639(4)
_cell_length_c                   17.325(4)
_cell_measurement_temperature    173(2)
_cell_volume                     8478(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0810
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5228
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_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    8.349
_exptl_crystal_density_diffrn    1.676
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
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_refine_diff_density_min         -1.616
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.467
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5102
_refine_ls_number_restraints     30
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_refine_ls_restrained_S_obs      1.463
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_obs          0.0828
_refine_ls_shift/esd_max         -19.018
_refine_ls_shift/esd_mean        0.381
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1914
_refine_ls_wR_factor_obs         0.1771
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981243j_4.cif
_cod_data_source_block           dd386
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8477.8(29)
_cod_database_code               4322019