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_4322016
_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            'C19 H42 Cl2 N9 O2 P3 Pd'
_chemical_formula_weight         698.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.796(3)
_cell_length_b                   21.225(3)
_cell_length_c                   12.677(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2856.3(10)
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4615
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.041
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1440
_refine_diff_density_max         2.637
_refine_diff_density_min         -3.540
_refine_diff_density_rms         0.272
_refine_ls_extinction_coef       0.0014(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.904
_refine_ls_goodness_of_fit_obs   0.706
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.943
_refine_ls_restrained_S_obs      0.703
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_obs          0.0606
_refine_ls_shift/esd_max         0.181
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1806P)^2^+51.0411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2514
_refine_ls_wR_factor_obs         0.1748
_reflns_number_observed          3808
_reflns_number_total             4334
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981243j_1.cif
_cod_data_source_block           dd301a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1806P)^2^+51.0411P] 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^)+(0.1806P)^2^+51.0411P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322016