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_4300136
_publ_section_title
;
Gold(I) and Silver(I) Metallocryptates Based on
2,9-Bis(diphenylphosphino)-1,8-naphthyridine
;
_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            'C101 H84 Ag3 Cl2 F18 N6 O2 P9 S2'
_chemical_formula_weight         2493.10
_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_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.23
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.825(7)
_cell_length_b                   17.013(3)
_cell_length_c                   23.916(7)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.71
_cell_measurement_theta_min      1.55
_cell_volume                     10610(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8038
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Plale_Yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       Triangular_Prism
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .26
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.134
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_refine_ls_goodness_of_fit_obs   1.163
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     52
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_refine_ls_restrained_S_obs      1.169
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_obs          0.0797
_refine_ls_shift/esd_max         -0.021
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.1089P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2531
_refine_ls_wR_factor_obs         0.1835
_reflns_number_observed          3658
_reflns_number_total             6939
_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^)+(0.1089P)^2^+0.0000P] 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^)+(0.1089P)^2^+0.0000P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10609.6(44)
_cod_database_code               4300136