The use of a dynamic solvent system as a novel approach to sustainable MOF crystallization
Shupletsov, Leonid; Schieck, Alina C.; Senkovska, Irena; Bon, Volodymyr; Kaskel, Stefan; Green Chemistry 27 (2025) 10218–10233; doi:10.1039/D5GC01029B

data_7250694
_publ_section_title
;
 The use of a dynamic solvent system as a novel approach to sustainable
 MOF crystallization
;
_journal_issue                   34
_journal_name_full               'Green Chemistry'
_journal_page_first              10218
_journal_page_last               10233
_journal_paper_doi               10.1039/D5GC01029B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C12 H8 N4 Ni O2'
_chemical_formula_weight         298.93
_chemical_name_systematic        Ni-bdp
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-23 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.000(4)
_cell_length_b                   6.9300(14)
_cell_length_c                   14.760(3)
_cell_measurement_reflns_used    687
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      3.86
_cell_volume                     2250.3(8)
_computing_cell_refinement       mxcube
_computing_data_collection       mxcube
_computing_data_reduction        'XDSAPP 3.0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Pilatus 2M'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8438
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         32.994
_diffrn_reflns_theta_min         1.811
_diffrn_source                   'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    1.088
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_description       stick
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0660
_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^)+(0.1443P)^2^+0.8283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1442
_reflns_number_total             1637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc01029b3.cif
_cod_data_source_block           Imma_a
_cod_depositor_comments
'Adding full bibliography for 7250692--7250694.cif.'
_cod_database_code               7250694
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              7291
_shelx_hkl_checksum              66692