Some aspects of MOF-74 (Zn2DOBDC) metal–organic framework formation using THF as the solvent
Starodubtseva, Alena A.; Dubrovskiy, Vladislav A.; Malik, Seiilbek D.; Lyssenko, Konstantin A.; Sembayeva, Aliya M.; Morontsev, Aleksandr A.; Galeyeva, Alina K.; Trussov, Ivan A.; CrystEngComm 26 (2024) 6161–6171; doi:10.1039/D4CE00905C

data_7249498
_publ_section_title
;
 Some aspects of MOF-74 (Zn2DOBDC) metal--organic framework formation
 using THF as the solvent
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6161
_journal_page_last               6171
_journal_paper_doi               10.1039/D4CE00905C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '0.5(C16 H16 O16 Zn2)'
_chemical_formula_sum            'C8 H8 O8 Zn'
_chemical_formula_weight         297.51
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-08 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.585(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.451(3)
_cell_length_b                   5.2329(7)
_cell_length_c                   12.2017(16)
_cell_measurement_reflns_used    258
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.077
_cell_measurement_theta_min      2.836
_cell_volume                     917.4(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1318
_diffrn_reflns_av_unetI/netI     0.1897
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3517
_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         29.558
_diffrn_reflns_theta_min         2.835
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_T_max  0.6300
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.794
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0121P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                780
_reflns_number_total             1290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00905c2.cif
_cod_data_source_block           zndobdc(h2o)2
_cod_depositor_comments
'Adding full bibliography for 7249498--7249499.cif.'
_cod_database_code               7249498
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.641
_shelx_estimated_absorpt_t_min   0.570
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              26266
_shelx_hkl_checksum              22111
_olex2_submission_special_instructions 'No special instructions were received'