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_7011692
_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            'C12 H8 Cu N6 O6 S'
_chemical_formula_weight         427.84
_chemical_melting_point          186.0(10)
_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                96.838(3)
_cell_angle_beta                 100.565(3)
_cell_angle_gamma                102.623(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7368(16)
_cell_length_b                   8.1081(17)
_cell_length_c                   12.933(3)
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.61
_cell_volume                     767.5(3)
_computing_cell_refinement       'SAINT (Siemens 1995)'
_computing_data_collection       'SMART CCD (Siemens 1995)'
_computing_data_reduction        'SAINT (Siemens 1995)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SMART CCD (Siemens 1995)'
_diffrn_measurement_method       'Exposures over 0.5\% \f or \w rotation'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9879
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.4664
_exptl_absorpt_correction_type   'multi scan (SADABS)'
_exptl_crystal_colour            'Sky blue'
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0349P)^2^+0.3704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                2799
_reflns_number_total             3113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202954e.txt
_cod_data_source_block           3cr31
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '185-187' was changed to '186.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011692