Two-Dimensional Zr/Hf-Hydroxamate Metal-Organic Frameworks
Lai, Qiuxue; Chu, Zhao-Qin; Xiao, Xinyi; Dai, Dejun; Song, Ting; Luo, Tian-Yi; Tang, Wenlei; Feng, Xuan; Zhang, Zhiyuan; Li, Tao; Xiao, Hai; Su, Jing; Liu, Chong; Chemical Communications  (2022) –; doi:10.1039/D2CC00213B

data_7129622
_publ_section_title
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 Two-Dimensional Zr/Hf-Hydroxamate Metal-Organic Frameworks
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00213B
_journal_year                    2022
_chemical_formula_moiety         '0.33(C48 H36 Hf3 N12 O24)'
_chemical_formula_sum            'C16 H12 Hf N4 O8'
_chemical_formula_weight         566.79
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-11
_audit_creation_method
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Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
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2021-12-08 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   23.1152(8)
_cell_length_b                   23.1152(8)
_cell_length_c                   8.1157(5)
_cell_measurement_reflns_used    5916
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.319
_cell_measurement_theta_min      2.510
_cell_volume                     3755.4(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.035
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0784 after correction.
The Ratio of minimum to maximum transmission is 0.7862.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.752
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.591
_refine_diff_density_min         -4.466
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0562
_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^)+(0.1054P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1507
_reflns_number_total             1723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00213b2.cif
_cod_data_source_block           SUM-1Hf
_cod_database_code               7129622
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
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1. Others
 Fixed Sof: O2(0.5) O1(0.5) N1(0.5) H1(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5)
 C1(0.5)
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
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_olex2_submission_special_instructions 'No special instructions were received'