Synthesis and Characterization of (3,1) Ru2(F3ap)4(NCS) and (3,1) Ru2(F3ap)3(F2Oap)(NCS) Where F3ap Is the 2-(2,4,6-Trifluoroanilino)pyridinate Anion
Minh Nguyen; Tuan Phan; Eric Van Caemelbecke; Xin Wei; John L. Bear; Karl M. Kadish; Inorganic Chemistry 47 (2008) 4392–4400; doi:10.1021/ic8000703

data_4304956
_publ_section_title
;
Synthesis and Characterization of (3,1) Ru2(F3ap)4(NCS) and (3,1)
Ru2(F3ap)3(F2Oap)(NCS) Where F3ap Is the
2-(2,4,6-Trifluoroanilino)pyridinate Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4392
_journal_page_last               4400
_journal_paper_doi               10.1021/ic8000703
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C45 H24 F12 N9 Ru2 S, 0.5 C6 H14'
_chemical_formula_sum            'C48 H31 F12 N9 Ru2 S'
_chemical_formula_weight         1196.02
_chemical_name_systematic
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 ? 
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_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.6662(5)
_cell_length_b                   28.6662(5)
_cell_length_c                   23.0963(8)
_cell_measurement_reflns_used    6881
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      1.82
_cell_volume                     18979.4(8)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v5.10 (G.M. Sheldrick, 1997)'
_computing_structure_solution    'SHELXS v5.10 (G.M. Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            85573
_diffrn_reflns_theta_full        23.55
_diffrn_reflns_theta_max         23.55
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark brownish-green'
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square column'
_exptl_crystal_F_000             9504
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7073
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.267
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+11.9374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                5226
_reflns_number_total             7846
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic8000703-file003_1.cif
_cod_data_source_block           k1031
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_H-M      'P 4/n c c'
_cod_database_code               4304956