Single crystalline hollow metal-organic frameworks: a metal-organic polyhedron single crystal as a sacrificial template
Hyehyun Kim; Minhak Oh; Dongwook Kim; Jeongin Park; Junmo Seong; Sang Kyu Kwak; Myoung Soo Lah; Chem.Commun. 51 (2015) 3678–; doi:10.1039/C4cc10051D

data_7116557
_publ_section_title
;
 Single crystalline hollow metal-organic frameworks: a metal-organic
 polyhedron single crystal as a sacrificial template
;
_journal_name_full               Chem.Commun.
_journal_page_first              3678
_journal_paper_doi               10.1039/C4cc10051D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C216 H184 Cu24 N8 O144'
_chemical_formula_weight         6720.66
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-09 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.096(4)
_cell_length_b                   28.096(4)
_cell_length_c                   40.947(8)
_cell_measurement_reflns_used    259834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.400
_cell_measurement_theta_min      2.885
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_computing_cell_refinement       HKL3000
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_computing_publication_material  WinGX
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_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            60455
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        29.997
_diffrn_reflns_theta_max         29.997
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_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.691
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8507
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.476
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.1132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3621
_refine_ls_wR_factor_ref         0.4021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4439
_reflns_number_total             8507
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           p13_020i4m_sq
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