Preparation, Structure Characterization, and Oxidation Activity of Ruthenium Complexes with Tripodal Ligands Bearing Noncovalent Interaction Sites
Jitsukawa, Koichiro; Oka, Yoshiyuki; Yamaguchi, Syuhei; Masuda, Hideki; Inorganic Chemistry 43 (2004) 8119–8129; doi:10.1021/ic0494399

data_4331480
_publ_section_title
;
 Preparation, Structure Characterization, and Oxidation Activity of
 Ruthenium Complexes with Tripodal Ligands Bearing Noncovalent Interaction
 Sites
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_journal_coden_ASTM              INOCAJ
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8119
_journal_page_last               8129
_journal_paper_doi               10.1021/ic0494399
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C34 H52 Cl F3 N7 O4 Ru S'
_chemical_formula_weight         848.41
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.99(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.457(4)
_cell_length_b                   23.066(6)
_cell_length_c                   16.692(2)
_cell_measurement_temperature    288.2
_cell_volume                     8599(3)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.8582
_diffrn_measured_fraction_theta_max 0.8582
_diffrn_measurement_device_type  'Rigaku RAXIS-II Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7115
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.76
_refine_ls_abs_structure_Flack   0.6(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     921
_refine_ls_number_reflns         6214
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          4.0454
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.13000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                6214
_reflns_number_total             7051
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             4312186
_cod_data_source_file            ic0494399sup7.cif
_cod_data_source_block           ru3tnpa
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        8599(2)
_cod_original_formula_sum        'C68 H104 Cl2 F6 N14 O8 S2 Ru2 '
_cod_database_code               4331480