Bipyridine- and Phenanthroline-Based Metal-Organic Frameworks for Highly Efficient and Tandem Catalytic Organic Transformations via Directed C-H Activation.
Manna, Kuntal; Zhang, Teng; Greene, Francis X.; Lin, Wenbin; Journal of the American Chemical Society 137 (2015) 2665–2673; doi:10.1021/ja512478y

data_4123441
_publ_section_title
;
 Bipyridine- and Phenanthroline-Based Metal-Organic Frameworks for Highly
 Efficient and Tandem Catalytic Organic Transformations via Directed C-H
 Activation.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2665
_journal_page_last               2673
_journal_paper_doi               10.1021/ja512478y
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C156 O32 Zr6'
_chemical_formula_weight         2932.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   38.678(3)
_cell_length_b                   38.678(3)
_cell_length_c                   38.678(3)
_cell_measurement_temperature    293(2)
_cell_volume                     57862(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67300
_diffrn_reflns_theta_full        10.15
_diffrn_reflns_theta_max         10.15
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.154
_exptl_crystal_density_diffrn    0.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5728
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.243
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         998
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      2.328
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.1126
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2798
_reflns_number_gt                951
_reflns_number_total             998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512478y_si_003.cif
_cod_data_source_block           mccnitro_fm3m_sqz
_cod_depositor_comments
'Adding full bibliography for 4123441--4123442.cif.'
_cod_database_code               4123441