Gold(I) and Silver(I) Metallocryptates Based on 2,9-Bis(diphenylphosphino)-1,8-naphthyridine
Vincent J. Catalano; Heidi M. Kar; Byron L. Bennett; Inorganic Chemistry 39 (2000) 121–127; doi:10.1021/ic9908827

data_4300134
_publ_section_title
;
Gold(I) and Silver(I) Metallocryptates Based on
2,9-Bis(diphenylphosphino)-1,8-naphthyridine
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              121
_journal_page_last               127
_journal_paper_doi               10.1021/ic9908827
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C107 H72 Au2 F18 N10.5 Na O0.5 P9'
_chemical_formula_weight         2550.40
_chemical_name_common            '1, Au2Na(dppn)3(PF6)3 4.5CH3CN 0.5 Et2O'
_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                73.680(10)
_cell_angle_beta                 77.320(10)
_cell_angle_gamma                74.180(10)
_cell_formula_units_Z            2
_cell_length_a                   15.408(3)
_cell_length_b                   17.295(3)
_cell_length_c                   22.425(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      4.17
_cell_volume                     5451.4(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11621
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.907
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            Pale_Yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       Rhomboid
_exptl_crystal_F_000             2515
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .24
_refine_diff_density_max         1.884
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00000(6)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.160
_refine_ls_hydrogen_treatment    'riding model with fixed U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         8939
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_obs          0.0549
_refine_ls_shift/esd_max         -0.038
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0541P)^2^+24.5137P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1359
_refine_ls_wR_factor_obs         0.1128
_reflns_number_observed          6501
_reflns_number_total             10102
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0541P)^2^+24.5137P] where
P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0541P)^2^+24.5137P] where
P=3D(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_original_formula_sum        'C107 H72 Au2 F18 N10.50 Na O0.50 P9'
_cod_database_code               4300134