An unprecedented trinucleating bridging mode (μ3-η1∶η1∶η1) of a tris(pyrazolyl)borate ligand in a trinuclear silver(I) complex
Humphrey, Elizabeth R.; Harden, Nicholas C.; Rees, Leigh H.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.; Journal of the Chemical Society, Dalton Transactions  (1998) 3353–; doi:10.1039/a806333h

data_7028151
_publ_section_title
;
 An unprecedented trinucleating bridging mode
 (\m3-\h1&#x2236;\h1&#x2236;\h1) of a tris(pyrazolyl)borate ligand in a
 trinuclear silver(I) complex
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3353
_journal_paper_doi               10.1039/a806333h
_journal_year                    1998
_chemical_formula_sum            'C66.5 H70 Ag3 B2 Cl N12 O12'
_chemical_formula_weight         1610.03
_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                 103.853(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.264(4)
_cell_length_b                   15.785(4)
_cell_length_c                   29.433(11)
_cell_measurement_temperature    173(2)
_cell_volume                     6885(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42588
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         15707
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.000
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.046
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0986
_refine_ls_wR_factor_obs         0.0865
_reflns_number_observed          10823
_reflns_number_total             15707
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            h806333sup1.cif
_cod_data_source_block           lizzsad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0414P)^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^)+(0.0414P)^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        6885.2(35)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C66.50 H70 Ag3 B2 Cl N12 O12'
_cod_database_code               7028151