2,2′:6′,2″-Terpyridine meets 2,6-bis(1H-1,2,3-triazol-4-yl)pyridine: tuning the electro-optical properties of ruthenium(ii) complexes
Schulze, Benjamin; Friebe, Christian; Hager, Martin D.; Winter, Andreas; Hoogenboom, Richard; Görls, Helmar; Schubert, Ulrich S.; Dalton Transactions  (2009) 787–794; doi:10.1039/b813925c

data_7000376
_publ_section_title
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 2,2&#x2032;:6&#x2032;,2&#x2033;-Terpyridine meets
 2,6-bis(1H-1,2,3-triazol-4-yl)pyridine: tuning the electro-optical
 properties of ruthenium(ii) complexes
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              787
_journal_page_last               794
_journal_paper_doi               10.1039/b813925c
_journal_year                    2009
_chemical_formula_moiety         'C44 H33 Br N10 O2 Ru, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C48 H39 Br F12 N12 O2 P2 Ru'
_chemical_formula_weight         1286.83
_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                101.112(2)
_cell_angle_beta                 93.416(3)
_cell_angle_gamma                90.460(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4011(4)
_cell_length_b                   15.6521(7)
_cell_length_c                   16.4051(6)
_cell_measurement_reflns_used    18915
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.65
_cell_volume                     2615.49(18)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18915
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+8.0449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                8528
_reflns_number_total             11802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813925c.txt
_cod_data_source_block           FO3471
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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_database_code               7000376