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

data_4312182
_publ_section_title
;
 Preparation, Structure Characterization, and Oxidation Activity of
 Ruthenium Complexes with Tripodal Ligands Bearing Noncovalent Interaction
 Sites
;
_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_moiety         'C29 H40 Cl F6 N6 O3 P Ru '
_chemical_formula_sum            'C29 H40 Cl F6 N6 O3 P Ru'
_chemical_formula_weight         802.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.17(8)
_cell_angle_beta                 88.29(8)
_cell_angle_gamma                75.47(4)
_cell_formula_units_Z            2
_cell_length_a                   11.048(7)
_cell_length_b                   13.137(2)
_cell_length_c                   13.427(2)
_cell_measurement_temperature    273.2
_cell_volume                     1858.6(14)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7883
_diffrn_reflns_theta_max         26.29
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.433
_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         1.10
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       0.0000
_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   1.148
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     424
_refine_ls_number_reflns         3413
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2574
_reflns_number_gt                3413
_reflns_number_total             7540
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic0494399si20040430_063902.cif
_cod_data_source_block           BPCLPF6
_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        1858(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C29 H40 Cl F6 N6 O3 P Ru '
_cod_database_code               4312182