Generalized Synthesis of Zeolite-Type Metal-Organic Frameworks Encapsulating Immobilized Transition-Metal Clusters
Shou-Tian Zheng; Chengyu Mao; Tao Wu; Sangyune Lee; Pingyun Feng; Xianhui Bu; Journal of the American Chemical Society 134 (2012) 11936–11939; doi:10.1021/ja305181y

data_4118365
_publ_section_title
;
 Generalized Synthesis of Zeolite-Type Metal-Organic Frameworks
 Encapsulating Immobilized Transition-Metal Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11936
_journal_page_last               11939
_journal_paper_doi               10.1021/ja305181y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C298 H284 In18 N14 Ni14 O224'
_chemical_formula_weight         10534.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   49.5900(3)
_cell_length_b                   49.5900(3)
_cell_length_c                   9.9168(11)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.318
_cell_measurement_theta_min      4.524
_cell_volume                     21120(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2441
_diffrn_reflns_av_sigmaI/netI    0.5169
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            69003
_diffrn_reflns_theta_full        22.44
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         0.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.828
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             5236
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.563
_refine_diff_density_min         -2.415
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         18306
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.2947
_refine_ls_R_factor_gt           0.1427
_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          0.3323
_refine_ls_wR_factor_ref         0.3656
_reflns_number_gt                4170
_reflns_number_total             18306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja305181y_si_002_2.cif
_cod_data_source_block           CPM-16-Ni
_cod_original_cell_volume        21119(3)
_cod_database_code               4118365