Construction of MOF-74 analogues through pre-installation of functional ligands: efficient directional functionalization and properties
Manurkar, Nagesh; Su, Hao; Arshad, Faiza; Li, Zhongkui; Li, Hui; CrystEngComm 26 (2024) 1540–1549; doi:10.1039/D4CE00008K

data_7248040
_publ_section_title
;
 Construction of MOF-74 analogues through pre-installation of functional
 ligands: efficient directional functionalization and properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1540
_journal_page_last               1549
_journal_paper_doi               10.1039/D4CE00008K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C9 H8 Cu F N O4'
_chemical_formula_sum            'C9 H8 Cu F N O4'
_chemical_formula_weight         276.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-08-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.469(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1182(12)
_cell_length_b                   22.582(4)
_cell_length_c                   5.9936(10)
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.192
_cell_measurement_theta_min      2.942
_cell_volume                     936.9(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12871
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.674
_diffrn_reflns_theta_min         1.804
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0462 after correction.
The Ratio of minimum to maximum transmission is 0.8116.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic whiteish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.074
_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     148
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0364P)^2^+0.2963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2300
_reflns_number_total             2914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00008k2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7248040--7248042.cif.'
_cod_database_code               7248040
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.799
_shelx_estimated_absorpt_t_min   0.540
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cu01-H00A \\sim Cu01-H00B
 with sigma of 0.02
3.a Free rotating group:
 O004(H00A,H00B)
3.b Secondary CH2 refined with riding coordinates:
 C009(H00C,H00D)
3.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00E), C00F(H00F), C00G(H00G)
;
_olex2_submission_special_instructions 'No special instructions were received'