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_4304957
_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
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_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 F11 N9 O Ru2 S, 0.5 C H2 Cl2'
_chemical_formula_sum            'C45.5 H25 Cl F11 N9 O Ru2 S'
_chemical_formula_weight         1192.40
_chemical_name_systematic
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 ? 
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.234(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.831(3)
_cell_length_b                   11.499(2)
_cell_length_c                   41.656(6)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      1.99
_cell_volume                     8847(2)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20448
_diffrn_reflns_theta_full        23.54
_diffrn_reflns_theta_max         23.54
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark violet'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Diamond column'
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.131
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.000011(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+124.8633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                5275
_reflns_number_total             6900
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic8000703-file003_2.cif
_cod_data_source_block           k853
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        8848(2)
_cod_original_formula_sum        'C45.50 H25 Cl F11 N9 O Ru2 S'
_cod_database_code               4304957