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_4324021
_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            'C42 H60 B N10 Ni O4 P3'
_chemical_formula_weight         931.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                73.45(3)
_cell_angle_beta                 81.37(3)
_cell_angle_gamma                81.27(3)
_cell_formula_units_Z            2
_cell_length_a                   10.760(2)
_cell_length_b                   12.589(3)
_cell_length_c                   17.855(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2276.9(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7146
_diffrn_reflns_theta_max         60.26
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.038
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             984
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_goodness_of_fit_obs   0.991
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      0.991
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_obs          0.0612
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0837P)^2^+8.3682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1980
_refine_ls_wR_factor_obs         0.1625
_reflns_number_observed          5665
_reflns_number_total             6789
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970238x_1.cif
_cod_data_source_block           complex1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0837P)^2^+8.3682P] 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^)+( 0.0837P)^2^+8.3682P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4324021