Predicting and creating 7-connected Zn4O vertices for the construction of an exceptional metal‒organic framework with nanoscale cages
Bai, Shizhe; Zhang, Weiquan; Ling, Yun; Yang, Feilong; Deng, Mingli; Chen, Zhenxia; Weng, Linhong; Zhou, Yaming; CrystEngComm 17 (2015) 1923–; doi:10.1039/C4CE02415J

data_7219499
_publ_section_title
;
 Predicting and creating 7-connected Zn4O vertices for the construction of
 an exceptional metal--organic framework with nanoscale cages
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1923
_journal_paper_doi               10.1039/C4CE02415J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C58 H45.33 N2 O36.17 Zn8'
_chemical_formula_weight         1871.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-18 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            399468
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         25.148
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       cubic
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_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0860
_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^)+(0.1438P)^2^+2746.1440P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo30607b
_cod_depositor_comments          'Adding full bibliography for 7219499.cif.'
_cod_original_cell_volume        145726(24)
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_shelx_res_checksum              37702