Supramolecular architecture and photophysical and biological properties of ruthenium(ii) polypyridyl complexes
Bhat, Satish S.; Revankar, Vidyanand K.; Khan, Ayesha; Butcher, Raymond J.; Thatipamula, Krishnachary; New J. Chem. 39 (2015) 3646–; doi:10.1039/C4NJ02394C

data_7054710
_publ_section_title
;
 Supramolecular architecture and photophysical and biological properties
 of ruthenium(ii) polypyridyl complexes
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3646
_journal_paper_doi               10.1039/C4NJ02394C
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C36 H42 Cl2 N8 O10 Ru S'
_chemical_formula_sum            'C36 H42 Cl2 N8 O10 Ru S'
_chemical_formula_weight         950.81
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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-97
_audit_update_record
;
2014-10-06 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                76.422(2)
_cell_angle_beta                 75.205(2)
_cell_angle_gamma                79.014(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0785(12)
_cell_length_b                   11.9068(13)
_cell_length_c                   16.6733(18)
_cell_measurement_reflns_used    6931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.36
_cell_volume                     2047.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9842
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water:Methanol'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7189
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+10.2800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                6016
_reflns_number_total             7189
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4nj02394c2.cif
_cod_data_source_block           mvr905
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7054710.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054710