A Water-Stable Anionic Metal-Organic Framework Constructed from Columnar Zinc-Adeninate Units for Highly Selective Light Hydrocarbon Separation and Efficient Separation of Organic Dyes.
Ma, Hui-Fang; Liu, Qing-Yan; Wang, Yu-Ling; Yin, Shun-Gao; Inorganic chemistry 56 (2017) 2919–2925; doi:10.1021/acs.inorgchem.6b03026

data_4345568
_publ_section_title
;
 A Water-Stable Anionic Metal-Organic Framework Constructed from Columnar
 Zinc-Adeninate Units for Highly Selective Light Hydrocarbon Separation
 and Efficient Separation of Organic Dyes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2919
_journal_page_last               2925
_journal_paper_doi               10.1021/acs.inorgchem.6b03026
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C80 H64 N22 O17 Zn6'
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_space_group_name_H-M_alt        'P 4/n n c'
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
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_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_diffrn_measured_fraction_theta_max 0.901
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.901
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_diffrn_reflns_theta_min         3.341
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       neddle
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     312
_refine_ls_number_reflns         9034
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0716
_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^)+(0.1369P)^2^+1.8682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5262
_reflns_number_total             9034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03026_si_002.cif
_cod_data_source_block           mhf39
_cod_original_cell_volume        14380.5(8)
_cod_database_code               4345568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              94727
_shelx_hkl_checksum              26602