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_4126730
_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            'C42 H28 O16 Zr3'
_chemical_formula_weight         1062.30
_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
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   40.313(15)
_cell_length_b                   40.313
_cell_length_c                   16.344(7)
_cell_measurement_reflns_used    4299
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      48.8438
_cell_measurement_theta_min      2.5312
_cell_volume                     23003(13)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2017)'
_computing_publication_material  'SHELXTL (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.4557
_diffrn_reflns_av_unetI/netI     0.1870
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5813
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        57.541
_diffrn_reflns_theta_max         57.541
_diffrn_reflns_theta_min         2.192
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_correction_T_min  0.3733
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.460
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.732
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0910P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1940
_reflns_number_total             5813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b09973_si_002.cif
_cod_data_source_block           MLPCN-608-1
_cod_original_cell_volume        23002(20)
_cod_database_code               4126730
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              66244
_shelx_hkl_checksum              57041
_shelx_fab_checksum              50962