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_7700042
_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         'C8 H2 O7 Zn2'
_chemical_formula_sum            'C8 H2 O7 Zn2'
_chemical_formula_weight         340.88
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   22.970(5)
_cell_length_b                   22.970(5)
_cell_length_c                   15.910(5)
_cell_measurement_reflns_used    3425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      1
_cell_volume                     7270(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 1.000
_diffrn_measured_fraction_theta_max 0.932
_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  0.0609
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.845
_diffrn_reflns_theta_max         29.337
_diffrn_reflns_theta_min         1.813
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       prism
_exptl_crystal_F_000             4796
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0827P)^2^+56.9912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1817
_reflns_number_total             1943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01572h2.cif
_cod_data_source_block           utsa74
_cod_original_cell_volume        7270(4)
_cod_database_code               7700042
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.894
_shelx_res_checksum              57874
_shelx_fab_checksum              77328