Water-Soluble Organometallic Compounds. 6.1Synthesis, Spectral Properties, and Crystal Structures of Complexes of 1,3,5-Triaza-7-phosphaadamantane with Group 10 Metals
Donald J. Darensbourg; Tara J. Decuir; Nicole White Stafford; Jeffrey B. Robertson; Jennifer D. Draper; Joseph H. Reibenspies; Agnes Kathó; Ferenc Joó; Inorganic Chemistry 36 (1997) 4218–4226; doi:10.1021/ic970238x

data_4324025
_publ_section_title
;
 Water-Soluble Organometallic Compounds. 6.1Synthesis, Spectral
 Properties, and Crystal Structures of Complexes of
 1,3,5-Triaza-7-phosphaadamantane with Group 10 Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4218
_journal_page_last               4226
_journal_paper_doi               10.1021/ic970238x
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C24 H56 Cl4 N12 O2 P4 Pt'
_chemical_formula_weight         1005.58
_chemical_name_systematic
;                                                                               
 ?                                                                              
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.466(3)
_cell_length_b                   12.466(3)
_cell_length_c                   25.855(15)
_cell_measurement_temperature    193(2)
_cell_volume                     4018(3)
_computing_cell_refinement       'XSCANS (SIEMENS, 1993)'
_computing_data_collection       'XSCANS (SIEMENS, 1993)'
_computing_data_reduction        'XSCANS (SIEMENS, 1993)'
_computing_molecular_graphics    'XP (SIEMENS, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1738
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1917
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.958
_exptl_absorpt_correction_type   difabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_obs          0.0701
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+24.1823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2281
_refine_ls_wR_factor_obs         0.1663
_reflns_number_observed          1382
_reflns_number_total             1755
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970238x_5.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+24.1823P] 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^)+(0.1191P)^2^+24.1823P] 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        4018.1(25)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4324025