Control the Structure of Zr-Tetracarboxylate Frameworks through Steric Tuning.
Pang, Jiandong; Yuan, Shuai; Qin, Junsheng; Liu, Caiping; Lollar, Christina; Wu, Mingyan; Yuan, Daqiang; Zhou, Hong-Cai; Hong, Maochun; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b09973

data_4126727
_publ_section_title
;
 Control the Structure of Zr-Tetracarboxylate Frameworks through Steric
 Tuning.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09973
_journal_year                    2017
_chemical_formula_sum            'C40 H32 N2 O16 Zr3'
_chemical_formula_weight         1070.33
_space_group_crystal_system      hexagonal
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_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
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_cell_angle_beta                 90
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_cell_formula_units_Z            6
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_cell_length_c                   14.6865(3)
_cell_measurement_reflns_used    10241
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.7190
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
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_diffrn_measured_fraction_theta_max 0.988
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.479
_diffrn_reflns_theta_min         3.289
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.952
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_exptl_absorpt_correction_T_min  0.58208
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.497
_exptl_crystal_description       Hexagonal-prism
_exptl_crystal_F_000             3204
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_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.975
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7918
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0772
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+13.6914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5366
_reflns_number_total             7918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b09973_si_002.cif
_cod_data_source_block           PCN-608-NH2
_cod_original_cell_volume        21437.3(10)
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