Cluster-controlled dimerisation in supramolecular ruthenium photosensitizer-polyoxometalate systems.
Heussner, Kirsten; Peuntinger, Katrin; Rockstroh, Nils; Rau, Sven; Streb, Carsten; Dalton transactions (Cambridge, England : 2003) 44 (2015) 330–337; doi:10.1039/c4dt03017f

data_7032920
_publ_section_title
;
 Cluster-controlled dimerisation in supramolecular ruthenium
 photosensitizer-polyoxometalate systems.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              330
_journal_page_last               337
_journal_paper_doi               10.1039/c4dt03017f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C90 H112 N12 Ru2, Mo6 O19, 4(C3 H7 N O)'
_chemical_formula_sum            'C102 H140 Mo6 N16 O23 Ru2'
_chemical_formula_weight         2736.08
_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
_cell_angle_alpha                83.004(7)
_cell_angle_beta                 86.889(5)
_cell_angle_gamma                77.038(7)
_cell_formula_units_Z            1
_cell_length_a                   13.7646(9)
_cell_length_b                   15.249(2)
_cell_length_c                   15.6263(9)
_cell_measurement_reflns_used    212
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      4.1
_cell_volume                     3171.3(5)
_computing_cell_refinement       'Kappa Nonius SuperGUI'
_computing_data_collection       'Kappa Nonius SuperGUI'
_computing_data_reduction        'Kappa Nonius SuperGUI'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Crystal Impact Diamond v3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa Nonius CCD'
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68779
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12942
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0563P)^2^+10.0653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                9648
_reflns_number_total             12942
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt03017f2.cif
_cod_data_source_block           compound_3
_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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032920--7032922.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032920