Inclusion of viologen cations leads to switchable metal-organic frameworks.
Cadman, Laura K.; Mahon, Mary F.; Burrows, Andrew D.; Faraday discussions 225 (2021) 414–430; doi:10.1039/c9fd00137a

data_1558878
_publ_section_title
;
 Inclusion of viologen cations leads to switchable metal-organic
 frameworks.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              414
_journal_page_last               430
_journal_paper_doi               10.1039/c9fd00137a
_journal_volume                  225
_journal_year                    2021
_chemical_formula_moiety
'2(C3 H7 N O), 0.5(C36 H12 O24 Zn4), C12 H14 N2'
_chemical_formula_sum            'C36 H34 N4 O14 Zn2'
_chemical_formula_weight         877.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2019-12-04 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.923(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6981(2)
_cell_length_b                   16.1078(5)
_cell_length_c                   11.5458(4)
_cell_measurement_reflns_used    2960
_cell_measurement_temperature    150.01(10)
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_cell_volume                     1803.39(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.066
_diffrn_reflns_theta_min         4.713
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     285
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0600P)^2^+0.7790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2885
_reflns_number_total             3527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9fd00137a2.cif
_cod_data_source_block           s16lkc13-4-ht
_cod_depositor_comments
'Adding full bibliography for 1558875--1558878.cif.'
_cod_original_cell_volume        1803.41(9)
_cod_database_code               1558878
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2A-C17A \\sim N2A-C16A \\sim N2-C16 \\sim N2-C17
 with sigma of 0.005
 N2A-C18A \\sim N2-C18
 with sigma of 0.005
 O7A-C18A \\sim O7-C18
 with sigma of 0.005
3. Restrained planarity
 O7A, N2A, C16A, C17A, C18A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C16A) = Uanis(C16)
Uanis(O7A) = Uanis(O7)
Uanis(N2A) = Uanis(N2)
5. Others
 Fixed Sof: O7(0.75) O7A(0.25) N2(0.75) N2A(0.25) C16(0.75) H16A(0.75)
 H16B(0.75) H16C(0.75) C16A(0.25) H16D(0.25) H16E(0.25) H16F(0.25) C17(0.75)
 H17A(0.75) H17B(0.75) H17C(0.75) C17A(0.25) H17D(0.25) H17E(0.25) H17F(0.25)
 C18(0.75) H18(0.75) C18A(0.25) H18A(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C18A(H18A), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14)
6.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C17(H17A,H17B,H17C), C17A(H17D,
 H17E,H17F), C15(H15A,H15B,H15C)
;