Substituent Effects in the Crystallization of Zr−Hydroxamate Metal−Organic Frameworks
Liu, Yuxin; Shao, Zhen-Wu; Duan, Xiangping; Xiong, Chaozhi; Li, Xiaoting; Liu, Chong; CrystEngComm  (2026) –; doi:10.1039/D6CE00114A

data_7251804
_publ_section_title
;
 Substituent effects in the crystallization of Zr-hydroxamate
 metal--organic frameworks
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2120
_journal_page_last               2124
_journal_paper_doi               10.1039/D6CE00114A
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C32 H16 Br8 N8 O16 Zr2'
_chemical_formula_sum            'C32 H16 Br8 N8 O16 Zr2'
_chemical_formula_weight         1590.25
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-24
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2026-02-03 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.505(4)
_cell_length_b                   16.505(4)
_cell_length_c                   15.103(5)
_cell_measurement_reflns_used    7707
_cell_measurement_temperature    237.00
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.47
_cell_volume                     4114(2)
_computing_cell_refinement       'SAINT V8.41 (Bruker, 2024)'
_computing_data_collection       'APEX6 V2024.9-1 (Bruker, 2024)'
_computing_data_reduction        'SAINT V8.41 (Bruker, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      237.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23820
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         2.468
_diffrn_source                   'Turbo X-Ray Source (TXS)'
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.180
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.8621.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1155
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1310P)^2^+42.8324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                995
_reflns_number_total             1155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00114a2.cif
_cod_data_source_block           SUM-1-Br
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251803--7251805.cif.
;
_cod_database_code               7251804
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.705
_shelx_estimated_absorpt_t_min   0.613
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C3-C2
 1.39 with sigma of 0.01
 Br1-C3 \\sim Br2-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Br1 \\sim Br2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C3 \\sim Br1 \\sim Br2 \\sim C2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(Br1)=0.5*(1-FVAR(2))
 Sof(Br2)=0.5*FVAR(2)
 Fixed Sof: H3(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              82218
_shelx_fab_checksum              93199
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU