Mono- and di-nuclear complexes of the ligands 3,4-di(2-pyridyl)-1,2,5-oxadiazole and 3,4-di(2-pyridyl)-1,2,5-thiadiazole; new bridges allowing unusually strong metal‒metal interactions
Richardson, Chris; Steel, Peter J.; D'Alessandro, Deanna M.; Junk, Peter C.; Keene, F. Richard; Journal of the Chemical Society, Dalton Transactions  (2002) 2775–; doi:10.1039/b202954e

data_7011694
_publ_section_title
;
 Mono- and di-nuclear complexes of the ligands
 3,4-di(2-pyridyl)-1,2,5-oxadiazole and
 3,4-di(2-pyridyl)-1,2,5-thiadiazole; new bridges allowing unusually
 strong metal--metal interactions
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2775
_journal_paper_doi               10.1039/b202954e
_journal_year                    2002
_chemical_formula_sum            'C52 H44 Cl10 N12 O3 Ru2 Zn3'
_chemical_formula_weight         1637.74
_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                75.475(3)
_cell_angle_beta                 66.629(3)
_cell_angle_gamma                70.992(3)
_cell_formula_units_Z            2
_cell_length_a                   14.855(2)
_cell_length_b                   16.198(2)
_cell_length_c                   17.717(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3663.4(9)
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    'shelxs-97 (sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24743
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.6173
_exptl_absorpt_correction_T_min  0.5363
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.888
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         16968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(fo^2^)+(0.1493p)^2^+0.0000p] where p=(fo^2^+2fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2822
_reflns_number_gt                7330
_reflns_number_total             16968
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            b202954e.txt
_cod_data_source_block           c:\djunkie\xtals\keene\mcr356\pj360
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_adp_type' value 'uaNi' changed to 'Uani'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (86
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_atom_site_calc_flag' value 'CalC' changed to 'calc' according
to '/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40
times).

'_atom_site_refinement_flags' value 'p' changed to 'P' according
to '/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011694