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_4126728
_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            'C50 H46 O18 Zr3'
_chemical_formula_weight         1208.53
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   40.2157(14)
_cell_length_b                   40.2157(14)
_cell_length_c                   15.4827(6)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.8215
_cell_measurement_theta_min      3.1236
_cell_volume                     21685.5(14)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        67.275
_diffrn_reflns_theta_max         67.275
_diffrn_reflns_theta_min         3.124
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.7133
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.555
_exptl_crystal_description       Hexagonal-prism
_exptl_crystal_F_000             3660
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.036
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1035P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
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_reflns_number_total             7207
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           PCN-608-OCp
_cod_original_cell_volume        21685.4(17)
_cod_database_code               4126728
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_shelx_res_checksum              90797
_shelx_hkl_checksum              12379
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