Ruthenium(II) tris(2,2'-bipyridine)-templated zinc(II) 1,3,5-tris(4-carboxyphenyl)benzene metal organic frameworks: structural characterization and photophysical properties.
Whittington, Christi L.; Wojtas, Lukasz; Larsen, Randy W.; Inorganic chemistry 53 (2014) 160–166; doi:10.1021/ic402614w

data_4337575
_publ_section_title
;
 Ruthenium(II) tris(2,2'-bipyridine)-templated zinc(II)
 1,3,5-tris(4-carboxyphenyl)benzene metal organic frameworks: structural
 characterization and photophysical properties.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              160
_journal_page_last               166
_journal_paper_doi               10.1021/ic402614w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C264 H156 N8 O71.33 Ru1.33 Zn12'
_chemical_formula_weight         5500.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   17.2270(5)
_cell_length_b                   23.5944(8)
_cell_length_c                   23.7271(6)
_cell_measurement_temperature    228(2)
_cell_volume                     9644.1(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008); OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42173
_diffrn_reflns_theta_full        65.64
_diffrn_reflns_theta_max         65.64
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2785
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0773
_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^)+(0.1346P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                4862
_reflns_number_total             8304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402614w_si_002.cif
_cod_data_source_block           RWLC-2
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4337575