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_4322017
_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            'C14 H26 N6 Ni O3 P2'
_chemical_formula_weight         447.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            8
_cell_length_a                   23.046(5)
_cell_length_b                   7.5080(15)
_cell_length_c                   23.808(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4119.5(15)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            1604
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.123
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             1872
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.981
_refine_ls_goodness_of_fit_obs   2.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.025
_refine_ls_restrained_S_obs      2.010
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_obs          0.0665
_refine_ls_shift/esd_max         -11.084
_refine_ls_shift/esd_mean        0.111
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2465
_refine_ls_wR_factor_obs         0.2279
_reflns_number_observed          1404
_reflns_number_total             1604
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981243j_2.cif
_cod_data_source_block           dd379
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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        4119.5(14)
_cod_database_code               4322017