Structure and photochemical properties of ruthenium complexes having dimethyl-substituted DPPZ or TPPHZ as a ligand †
Komatsuzaki, Nobuko; Katoh, Ryuzi; Himeda, Yuichiro; Sugihara, Hideki; Arakawa, Hironori; Kasuga, Kazuyuki; Journal of the Chemical Society, Dalton Transactions  (2000) 3053–; doi:10.1039/b005428n

data_7010051
_publ_section_title
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 Structure and photochemical properties of ruthenium complexes having
 dimethyl-substituted DPPZ or TPPHZ as a ligand&#x200A;&#x2020;
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3053
_journal_paper_doi               10.1039/b005428n
_journal_year                    2000
_chemical_formula_sum            'C40 H30 Cl2 N8 O8 Ru'
_chemical_formula_weight         922.70
_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'
_audit_creation_date             'Tue Jul 18 16:59:23 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                89.17(3)
_cell_angle_beta                 89.64(4)
_cell_angle_gamma                76.57(5)
_cell_formula_units_Z            4
_cell_length_a                   15.799(8)
_cell_length_b                   15.86(1)
_cell_length_c                   17.17(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      14.9
_cell_volume                     4184(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      223.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00185
_diffrn_orient_matrix_UB_12      0.05541
_diffrn_orient_matrix_UB_13      0.02776
_diffrn_orient_matrix_UB_21      -0.00269
_diffrn_orient_matrix_UB_22      0.03141
_diffrn_orient_matrix_UB_23      -0.05118
_diffrn_orient_matrix_UB_31      0.06500
_diffrn_orient_matrix_UB_32      -0.01220
_diffrn_orient_matrix_UB_33      -0.00149
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.174
_diffrn_reflns_av_sigmaI/netI    0.102
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20011
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        -3.91
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1872.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.225
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         9199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          2.9330
_refine_ls_shift/su_mean         0.1200
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                9199
_reflns_number_total             19229
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b005428n.txt
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:
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file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
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'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
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Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        4183(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C40 H30 Cl2 N8 O8 Ru '
_cod_database_code               7010051