Synthesis, luminescence, and electrochemical studies of a new series of octanuclear ruthenium(ii) complexes of tolylterpyridine appended calixresorcarenes.
Senthan, Selvam Amudhan; Alexander, Vedamanickam; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14813–14822; doi:10.1039/c5dt02363g

data_7035810
_publ_section_title
;
 Synthesis, luminescence, and electrochemical studies of a new series of
 octanuclear ruthenium(ii) complexes of tolylterpyridine appended
 calixresorcarenes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14813
_journal_page_last               14822
_journal_paper_doi               10.1039/c5dt02363g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C76 H96 N8 O16'
_chemical_formula_weight         1377.61
_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
;
2011-07-22 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.731(2)
_cell_angle_beta                 108.558(2)
_cell_angle_gamma                106.657(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9710(8)
_cell_length_b                   12.7057(9)
_cell_length_c                   13.8570(9)
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      2.5
_cell_volume                     1878.9(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18569
_diffrn_reflns_theta_full        21.60
_diffrn_reflns_theta_max         21.60
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.013(2)
_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   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0851P)^2^+1.0750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                2937
_reflns_number_total             4250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02363g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7035809--7035811.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035810