Luminescent MTN-Type Cluster-Organic Framework with 2.6 nm Cages
Yao Kang; Fei Wang; Jian Zhang; Xianhui Bu; Journal of the American Chemical Society 134 (2012) 17881–17884; doi:10.1021/ja308801n

data_4118855
_publ_section_title
;
 Luminescent MTN-Type Cluster-Organic Framework with 2.6 nm Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17881
_journal_page_last               17884
_journal_paper_doi               10.1021/ja308801n
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C12 H24 Cu4 I4 N4'
_chemical_formula_weight         986.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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            136
_cell_length_a                   62.312(9)
_cell_length_b                   62.312(9)
_cell_length_c                   62.312(9)
_cell_measurement_reflns_used    64969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4270
_cell_measurement_theta_min      2.0649
_cell_volume                     241944(6)
_computing_cell_refinement       'SMART and SAINT (Siemens,1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1089
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            93020
_diffrn_reflns_theta_full        19.98
_diffrn_reflns_theta_max         19.98
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.915
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.898
_exptl_crystal_description       cubic
_exptl_crystal_F_000             58208
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2941
_refine_ls_wR_factor_ref         0.3337
_reflns_number_gt                3148
_reflns_number_total             5175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308801n_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        241944(61)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4118855