Photophysical studies of Ru(II)tris(2,2'-bipyridine) confined within a Zn(II)-trimesic acid polyhedral metal-organic framework.
Larsen, Randy W.; Wojtas, Lukasz; The journal of physical chemistry. A 116 (2012) 7830–7835; doi:10.1021/jp302979a

data_1508257
_publ_section_title
;
 Photophysical studies of Ru(II)tris(2,2'-bipyridine) confined within a
 Zn(II)-trimesic acid polyhedral metal-organic framework.
;
_journal_issue                   30
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              7830
_journal_page_last               7835
_journal_paper_doi               10.1021/jp302979a
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'C108 H36 O110 Zn22'
_chemical_formula_weight         4531.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   20.251(2)
_cell_length_b                   20.251(2)
_cell_length_c                   20.251(2)
_cell_measurement_temperature    100(2)
_cell_volume                     8305.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.40656
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18569
_diffrn_reflns_theta_full        9.72
_diffrn_reflns_theta_max         9.72
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9837
_exptl_crystal_density_diffrn    0.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         556
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2070
_reflns_number_gt                486
_reflns_number_total             556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp302979a_si_002.cif
_cod_data_source_block           USF2-RuBpy
_cod_depositor_comments          'Adding full bibliography for 1508257.cif.'
_cod_original_cell_volume        8304.6(14)
_cod_database_code               1508257