Ruthenium(ii) and osmium(ii) polypyridyl complexes of an asymmetric pyrazinyl- and pyridinyl-containing 1,2,4-triazole based ligand. Connectivity and physical properties of mononuclear complexesElectronic supplementary information (ESI) available: 1H NMR spectra of 1a and 1b. See http://www.rsc.org/suppdata/dt/b2/b206667j/
Browne, Wesley R.; O'Connor, Christine M.; Hughes, Helen P.; Hage, Ronald; Walter, Olaf; Doering, Manfred; Gallagher, John F.; Vos, Johannes G.; Journal of the Chemical Society, Dalton Transactions  (2002) 4048–; doi:10.1039/b206667j

data_7012009
_publ_section_title
;
 Ruthenium(ii) and osmium(ii) polypyridyl complexes of an asymmetric
 pyrazinyl- and pyridinyl-containing 1,2,4-triazole based ligand.
 Connectivity and physical properties of mononuclear
 complexesElectronic supplementary information (ESI) available: 1H NMR
 spectra of 1a and 1b. See http://www.rsc.org/suppdata/dt/b2/b206667j/
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4048
_journal_paper_doi               10.1039/b206667j
_journal_year                    2002
_chemical_formula_sum            'C32 H26 F6 N10 O P Ru'
_chemical_formula_weight         813.67
_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                93.8570(10)
_cell_angle_beta                 93.4100(10)
_cell_angle_gamma                111.4390(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9097(7)
_cell_length_b                   12.5731(9)
_cell_length_c                   14.1156(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1626.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  ' Siemens SMART 1000 CCD diffractometer'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17142
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   ' psi-scans |saint|'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+1.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                6844
_reflns_number_total             7634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206667j.txt
_cod_data_source_block           md24
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+1.2121P] 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^)+(0.0337P)^2^+1.2121P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012009