Ruthenium(II)/(III) bipyridine heterochelates incorporating phenolato imine functionalities. Synthesis, crystal structure, spectroscopic and electron-transfer properties and solution reactivities †
Chakraborty, Soma; Walawalkar, Mrinalini G.; Lahiri, Goutam Kumar; Journal of the Chemical Society, Dalton Transactions  (2000) 2875–; doi:10.1039/b001663m

data_7009520
_publ_section_title
;
 Ruthenium(II)/(III) bipyridine heterochelates incorporating phenolato
 imine functionalities. Synthesis, crystal structure, spectroscopic and
 electron-transfer properties and solution reactivities&#x200A;&#x2020;
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2875
_journal_paper_doi               10.1039/b001663m
_journal_year                    2000
_chemical_formula_sum            'C29 H24 Cl N5 O6 Ru'
_chemical_formula_weight         675.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2200(10)
_cell_length_b                   19.906(3)
_cell_length_c                   15.722(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2885.3(8)
_computing_cell_refinement       Argus
_computing_data_collection       Argus
_computing_data_reduction        Maxus
_computing_molecular_graphics    Platon
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0062
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5405
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.688
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1368
_refine_diff_density_max         0.886
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1623P)^2^+0.7327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                4430
_reflns_number_total             5052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001663m.txt
_cod_data_source_block           gk001
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009520