Self-assembly of highly luminescent heteronuclear coordination cages.
Schmidt, Andrea; Hollering, Manuela; Han, Jiaying; Casini, Angela; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12297–12300; doi:10.1039/c6dt02708c

data_7039903
_publ_section_title
;
 Self-assembly of highly luminescent heteronuclear coordination cages.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12297
_journal_page_last               12300
_journal_paper_doi               10.1039/c6dt02708c
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C51 H33 N9 O Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C53 H36 F12 N10 O P2 Ru'
_chemical_formula_weight         1219.93
_chemical_name_systematic        Compound_L1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-07-03 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                95.760(4)
_cell_angle_beta                 97.978(5)
_cell_angle_gamma                96.792(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9134(8)
_cell_length_b                   9.3811(7)
_cell_length_c                   30.975(3)
_cell_measurement_reflns_used    9450
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.0082
_cell_measurement_theta_min      2.3283
_cell_volume                     2529.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            52760
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1228
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone/Et2O'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         10330
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0255P)^2^+2.5391P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                8489
_reflns_number_total             10330
_reflns_threshold_expression     I>2\s(i)
_cod_data_source_file            c6dt02708c2.cif
_cod_data_source_block           compound_L1
_cod_depositor_comments          'Adding full bibliography for 7039903.cif.'
_cod_database_code               7039903
_shelxl_version_number           2014/6
_shelx_res_checksum              22986