Post-synthetic pore-space expansion in a di-tagged metal‒organic framework
Tshering, Lodey; Hunter, Sally O.; Nikolich, Alexandra; Minato, Erica; Fitchett, Christopher M.; D'Alessandro, Deanna M.; Richardson, Christopher; CrystEngComm 16 (2014) 9158–; doi:10.1039/C4CE01377H

data_7217722
_publ_section_title
;
 Post-synthetic pore-space expansion in a di-tagged metal--organic
 framework
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9158
_journal_paper_doi               10.1039/C4CE01377H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C12 O6.5 Zn2)'
_chemical_formula_sum            'C24 O13 Zn4'
_chemical_formula_weight         757.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
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Olex2 1.2-beta
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4813)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_13      -0.0522033000
_diffrn_orient_matrix_UB_21      0.0571460000
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_diffrn_orient_matrix_UB_33      -0.0401219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_theta_min         3.454
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.493
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_exptl_absorpt_correction_T_min  0.80384
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.601
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.16
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.242
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_gt           0.1982
_refine_ls_shift/su_max          0.000
_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          0.5018
_refine_ls_wR_factor_ref         0.5309
_reflns_Friedel_coverage         0.000
_reflns_number_gt                306
_reflns_number_total             476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01377h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7217722--7217723.cif.'
_cod_original_cell_volume        2094.8(5)
_cod_database_code               7217722
_shelxl_version_number           2014-3
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Sof: Zn1(0.08333) O1(0.25) C1(0.25)
;
_shelx_res_checksum              49884
_shelx_fab_checksum              74819