A siderophore-inspired two-dimensional Fe–hydroxamate metal–organic framework
Tang, Wenlei; Shao, Zhen-Wu; Xiong, Li; Zhang, Zhiyuan; Tan, Kaiyuan; Feng, Xuan; Wu, Wenjing; Liu, Chong; CrystEngComm 25 (2023) 1462–1466; doi:10.1039/D3CE00022B

data_7246239
_publ_section_title
;
 A siderophore-inspired two-dimensional Fe--hydroxamate metal--organic
 framework
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1462
_journal_page_last               1466
_journal_paper_doi               10.1039/D3CE00022B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C12 H12 Fe2 N6 O12'
_chemical_formula_sum            'C12 H12 Fe2 N6 O12'
_chemical_formula_weight         543.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-12-01 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.89(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.635(18)
_cell_length_b                   21.87(2)
_cell_length_c                   17.252(18)
_cell_measurement_reflns_used    711
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      46.38
_cell_measurement_theta_min      8.73
_cell_volume                     4774(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15851
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.797
_diffrn_reflns_theta_min         3.511
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1384 before and 0.0928 after correction.
The Ratio of minimum to maximum transmission is 0.5702.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0922
_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^)+(0.1817P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2130
_reflns_number_total             5217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00022b2.cif
_cod_data_source_block           SUM-31
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7246239.cif.
;
_cod_original_cell_volume        4773(10)
_cod_database_code               7246239
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.717
_shelx_estimated_absorpt_t_min   0.674
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C6B-C6B_$1 \\sim C6A-C6A_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2B \\sim O1B \\sim N3B \\sim C5B \\sim C6B \\sim C6A \\sim C5A \\sim O1A \\sim
N3A \\sim O2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Sof(O2B)=Sof(O1B)=Sof(N3B)=Sof(H3B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(O1A)=Sof(N3A)=Sof(H3A)=Sof(O2A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3B(H3B), N1(H1), C3(H3), C2(H2A), C6B(H6B), C6A(H6A), N3A(H3A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              87149
_shelx_fab_checksum              80581
_olex2_submission_special_instructions 'No special instructions were received'