A new photoactive Ru(ii)tris(2,2'-bipyridine) templated Zn(ii) benzene-1,4-dicarboxylate metal organic framework: structure and photophysical properties.
Whittington, Christi L.; Wojtas, Lukasz; Gao, Wen-Yang; Ma, Shengqian; Larsen, Randy W.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5331–5337; doi:10.1039/c4dt02594f

data_7033929
_publ_section_title
;
 A new photoactive Ru(ii)tris(2,2'-bipyridine) templated Zn(ii)
 benzene-1,4-dicarboxylate metal organic framework: structure and
 photophysical properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5331
_journal_page_last               5337
_journal_paper_doi               10.1039/c4dt02594f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'Zn4(C8H4O4)5,Ru(C10H8N2)3, 2(C3H7NO), 0.16O'
_chemical_formula_sum            'C76 H57.99 N8 O22.16 Ru Zn4'
_chemical_formula_weight         1800.40
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2014-09-18 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.7503(12)
_cell_angle_beta                 93.7677(11)
_cell_angle_gamma                109.0329(9)
_cell_formula_units_Z            1
_cell_length_a                   11.7838(4)
_cell_length_b                   12.3757(4)
_cell_length_c                   13.6009(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1855.35(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71553
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         72.38
_diffrn_reflns_theta_min         3.99
_diffrn_source                   'INCOATEC ImuS micro-focus source'
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  0.5357
_exptl_absorpt_correction_T_min  0.4090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             911
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         7122
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0308P)^2^+1.9584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                6815
_reflns_number_total             7122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02594f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7033929.cif.'
_cod_database_code               7033929