Tuning the supramolecular isomerism of MOF-74 by controlling the synthesis conditions
Gheorghe, Andreea; Imaz, Inhar; van der Vlugt, Jarl Ivar; Maspoch, Daniel; Tanase, Stefania; Dalton Transactions  (2019) –; doi:10.1039/C9DT01572H

data_7700041
_publ_section_title
;
 Tuning the supramolecular isomerism of MOF-74 by controlling the
 synthesis conditions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT01572H
_journal_year                    2019
_chemical_formula_moiety         'C39 H33 N3 O21 Zn6, C5 H9 N O'
_chemical_formula_sum            'C44 H42 N4 O22 Zn6'
_chemical_formula_weight         1371.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           -P2yab
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.39(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.030(4)
_cell_length_b                   23.660(4)
_cell_length_c                   15.820(4)
_cell_measurement_reflns_used    1820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     4820(3)
_computing_cell_refinement       'xds (kabsch, 2010)'
_computing_data_collection       MxCube
_computing_data_reduction        'xds (kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'PILATUS DECTRIS'
_diffrn_measurement_method       'profile data from fi/scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72656
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54775
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.624
_diffrn_reflns_theta_max         25.624
_diffrn_reflns_theta_min         2.270
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.212
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       rod
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+7.0440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7018
_reflns_number_total             7914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01572h2.cif
_cod_data_source_block           hims74
_cod_database_code               7700041
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              76574