Postsynthetic Modification of an Alkyne-Tagged Zirconium Metal-Organic Framework via a "Click" Reaction.
Li, Bijian; Gui, Bo; Hu, Guiping; Yuan, Daqiang; Wang, Cheng; Inorganic chemistry 54 (2015) 5139–5141; doi:10.1021/acs.inorgchem.5b00535

data_4343008
_publ_section_title
;
 Postsynthetic Modification of an Alkyne-Tagged Zirconium Metal-Organic
 Framework via a &quot;Click&quot; Reaction.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5139
_journal_page_last               5141
_journal_paper_doi               10.1021/acs.inorgchem.5b00535
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C72 H38 O16 Zr3'
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_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-F 4 2 3'
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_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
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; 
marccd, control software for MarCCD-165 detector
;
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
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_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
; 
Beijing Synchrotron Radiation Facility, beam line station 
3W1A equipped with a MarCCD-165 detector (the monochrome 
x-ray source is produced by accelerator and selected by 
a double crystal monochromator)
;
_diffrn_measurement_method       'omega and phi scans'
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_exptl_absorpt_coefficient_mu    0.257
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_exptl_crystal_description       prism
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.080
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_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.539
_refine_ls_R_factor_all          0.1021
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_refine_ls_shift/su_mean         0.001
_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          0.3164
_refine_ls_wR_factor_ref         0.3256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1522
_reflns_number_total             1720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00535_si_002.cif
_cod_data_source_block           ZrMOF
_cod_depositor_comments          'Adding full bibliography for 4343008.cif.'
_cod_original_cell_volume        35063.4(19)
_cod_database_code               4343008
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.987
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_shelxl_version_number           2014-3
_shelx_res_checksum              33441
_shelx_hkl_checksum              56794