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_4324026
_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            'C12 H30 Cl4 N6 O2 P2 Pt'
_chemical_formula_weight         689.2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_date             28-MAY-1997
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 92.69(5)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            4
_cell_length_a                   10.406(8)
_cell_length_b                   24.22(2)
_cell_length_c                   9.264(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    197(2)
_cell_measurement_theta_max      45.30
_cell_measurement_theta_min      20.74
_cell_volume                     2332(3)
_computing_data_collection       'P3VAX v3.4 (Siemens,1990)'
_computing_data_reduction        'XDISK (Siemens,1990)'
_computing_publication_material  'CIFGEN (Reibenspies, 1994)'
_computing_structure_refinement  'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-82 (Sheldrick, 1982)'
_diffrn_ambient_temperature      197(2)
_diffrn_attenuator_scale         28.16
_diffrn_measurement_device       'Siemens R3m diffractometer'
_diffrn_measurement_method       %q/2%q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1915
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344.
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.7500
_refine_diff_density_min         -5.5260
_refine_ls_extinction_coef       0.00002(2)
_refine_ls_extinction_expression
'F^*^ = Fc[1+      0.002( 0.0000)Fc^2^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method     'Larson      Lorentzian isotropic'
_refine_ls_goodness_of_fit_all   0.0000
_refine_ls_goodness_of_fit_obs   5.0123
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_obs          0.0779
_refine_ls_shift/esd_max         0.0102
_refine_ls_shift/esd_mean        0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.00000F^2)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0839
_refine_ls_wR_factor_obs         0.0768
_reflns_d_resolution_high        0.841
_reflns_d_resolution_low         10.183
_reflns_number_observed          0
_reflns_number_total             207
_reflns_observed_criterion       >0.5sigma(I)
_reflns_scale_meas_F             0.9595
_cod_data_source_file            ic970238x_6.cif
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/(\s^2^(F)+0.00000F^2)' 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^(F)+0.00000F^2)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-04-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C24 H60 N12 O4 P4 Cl8 Pt2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1378.5
_cod_database_code               4324026