4,5-Di(2-pyridyl)-1,2,3-triazolate: the elusive member of a family of bridging ligands that facilitate strong metal‒metal interactions
Richardson, Chris; Fitchett, Christopher M.; Keene, F. Richard; Steel, Peter J.; Dalton Transactions  (2008) 2534–2537; doi:10.1039/b801077c

data_7003896
_publ_section_title
;
 4,5-Di(2-pyridyl)-1,2,3-triazolate: the elusive member of a family of
 bridging ligands that facilitate strong metal--metal interactions
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2534
_journal_page_last               2537
_journal_paper_doi               10.1039/b801077c
_journal_year                    2008
_chemical_formula_moiety
'2(C52H40N13Ru2), C4H10O, 6(F6P), 2(C2H3N), 0.75(C2H3N), 0.25(O)'
_chemical_formula_sum            'C113.5 H98.25 F36 N28.75 O1.25 P6 Ru4'
_chemical_formula_weight         3159.06
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                73.191(2)
_cell_angle_beta                 87.006(2)
_cell_angle_gamma                70.094(2)
_cell_formula_units_Z            1
_cell_length_a                   13.4722(5)
_cell_length_b                   13.6208(5)
_cell_length_c                   19.1473(7)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.23
_cell_volume                     3158.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30687
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_correction_T_min  0.7907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1581
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.889
_refine_diff_density_min         -2.023
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         11120
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1276P)^2^+26.2780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2473
_reflns_number_gt                7920
_reflns_number_total             11120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801077c.txt
_cod_data_source_block           3cf3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C113.50 H98.25 F36 N28.75 O1.25 P6 Ru4'
_cod_database_code               7003896