Ruthenium(II) complexes containing novel asymmetric tridentate ligands: synthesis, structure, electrochemical and spectroscopic properties
Chao, Hui; Yang, Guang; Xue, Gen-Qiang; Li, Hong; Zang, Hao; Williams, Ian D.; Ji, Liang-Nian; Chen, Xiao-Ming; Li, Xiao-Yuan; Journal of the Chemical Society, Dalton Transactions  (2001) 1326–; doi:10.1039/b009680f

data_7702523
_publ_section_title
;
 Ruthenium(II) complexes containing novel asymmetric tridentate ligands:
 synthesis, structure, electrochemical and spectroscopic properties
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1326
_journal_paper_doi               10.1039/b009680f
_journal_year                    2001
_chemical_formula_moiety         '[Ru(tpy)(dppt)][ClO~4~]~2'
_chemical_formula_sum            'C42 H28 Cl2 N8 O8 Ru'
_chemical_formula_weight         944.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                73.770(10)
_cell_angle_beta                 73.610(10)
_cell_angle_gamma                68.150(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0480(10)
_cell_length_b                   12.9520(10)
_cell_length_c                   15.721(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1964.3(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6856
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Brownish-red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       Bar
_exptl_crystal_F_000             956
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.8
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6444
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.140
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_obs          0.0579
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1565
_refine_ls_wR_factor_obs         0.1272
_reflns_number_observed          4721
_reflns_number_total             6464
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009680f.txt
_cod_data_source_block           Rudppt
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1964.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702523