Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni).
Petkov, Petko St; Bon, Volodymyr; Hobday, Claire L.; Kuc, Agnieszka B.; Melix, Patrick; Kaskel, Stefan; Düren, Tina; Heine, Thomas; Physical chemistry chemical physics : PCCP 21 (2019) 674–680; doi:10.1039/c8cp06600k

data_7231994
_publ_section_title
;
 Conformational isomerism controls collective flexibility in metal-organic
 framework DUT-8(Ni).
;
_journal_issue                   2
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              674
_journal_page_last               680
_journal_paper_doi               10.1039/c8cp06600k
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C30 H24 N2 Ni2 O8'
_chemical_formula_weight         657.93
_chemical_name_common            DUT-8(Ni)
_chemical_name_systematic        Ni2(ndc)2dabco
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-07-20 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
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_cell_angle_beta                 97.545(9)
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_cell_formula_units_Z            2
_cell_length_a                   18.576(3)
_cell_length_b                   18.408(2)
_cell_length_c                   9.3574(13)
_cell_measurement_temperature    296(2)
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_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15439
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.914
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    0.618
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.689
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.640
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_refine_ls_extinction_method     none
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_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^)+(0.1681P)^2^+5.2917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2730
_reflns_number_total             3538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp06600k2.cif
_cod_data_source_block           c2m
_cod_depositor_comments          'Adding full bibliography for 7231994.cif.'
_cod_original_cell_volume        3172.0(7)
_cod_database_code               7231994
_shelx_shelxl_version_number     2016/4
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_shelx_res_checksum              67052