Coordination Modulated On-Off Switching of Flexibility in a Metal-organic Framework
Albalad, jorge; Peralta, Ricardo; Huxley, Michael; Tsoukatos, Steven; Shi, Zhaolin; Zhang, Yue-Biao; Evans, Jack D.; Sumby, Christopher J.; Doonan, Christian J.; Chemical Science  (2021) –; doi:10.1039/D1SC04712D

data_1564934
_publ_section_title
;
 Coordination Modulated On-Off Switching of Flexibility in a Metal-organic
 Framework
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04712D
_journal_year                    2021
_chemical_formula_moiety         'C75 H66 Au0.65 Cl0.65 Mn3 N12 O12'
_chemical_formula_sum            'C75 H66 Au0.65 Cl0.65 Mn3 N12 O12'
_chemical_formula_weight         1643.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
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2021-07-30 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.026(3)
_cell_length_b                   34.629(7)
_cell_length_c                   24.547(5)
_cell_measurement_reflns_used    190059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.106
_cell_measurement_theta_min      1.020
_cell_volume                     11018(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.743
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.743
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            190059
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.106
_diffrn_reflns_theta_min         1.020
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_description       plate
_exptl_crystal_F_000             3334
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         28690
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3392
_refine_ls_wR_factor_ref         0.3639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12913
_reflns_number_total             28690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04712d2.cif
_cod_data_source_block           mnmof-aucl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1564934
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H16A,H16B,H16C,H16D,H16E,H16F} of C16A, {H37A,H37B,H37C,
  H37D,H37E,H37F} of C37A, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H17G,H17H,H17I,H17J,H17K,H17L} of C17C, {H36I,H36J,
  H36K,H36L,H36G,H36H} of C36C
2. Restrained distances
 C33C-C36C
 1.45 with sigma of 0.02
 C45C-C46C
 1.38 with sigma of 0.02
 C42C-C43C
 1.38 with sigma of 0.02
 C44C-C45C
 -1.35 with sigma of 0.02
 C41C-C46C
 -1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1C \\sim N11C \\sim N12C \\sim N31C \\sim N32C \\sim C33C \\sim C34C \\sim
C35C \\sim C36C \\sim C37C \\sim C41C: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C41C \\sim C42C \\sim C43C \\sim C44C \\sim C45C \\sim C46C \\sim C47C \\sim
O48C \\sim O49C: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 C1C, N11C, N12C, N31C, N32C, C33C, C34C, C35C, C36C, C37C, C41C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41C, C42C, C43C, C44C, C45C, C46C, C47C, O48C, O49C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(2)
 Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
 Fixed Sof: Au4(0.6) Cl5(0.6) H17G(0.5) H17H(0.5) H17I(0.5) H17J(0.5)
 H17K(0.5) H17L(0.5) H36I(0.5) H36J(0.5) H36K(0.5) H36L(0.5) H36G(0.5)
 H36H(0.5) Au4B(0.05) Cl5B(0.05)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB)
6.b Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C22B(H22B), C22C(H22C), C23A(H23A), C23B(H23B), C23C(H23C),
 C25A(H25A), C25B(H25B), C25C(H25C), C26A(H26A), C26B(H26B), C26C(H26C),
 C42A(H42A), C42B(H42B), C42C(H42C), C43A(H43A), C43B(H43B), C43C(H43C),
 C45A(H45A), C45B(H45B), C45C(H45C), C46A(H46A), C46B(H46B), C46C(H46C)
6.c Fitted pentagon refined as free rotating group:
 N11C(N12C,C13C,C14C,C15C)
6.d Disordered Me refined with riding coordinates:
 C16A(H16A,H16B,H16C,H16D,H16E,H16F), C17C(H17G,H17H,H17I,H17J,H17K,H17L),
 C36C(H36I,H36J,H36K,H36L,H36G,H36H), C37A(H37A,H37B,H37C,H37D,H37E,H37F)
6.e Idealised Me refined as rotating group:
 C16B(H16G,H16H,H16I), C16C(H16J,H16K,H16L), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F), C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F), C37B(H37G,H37H,H37I),
 C37C(H37J,H37K,H37L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1343 electrons were 
found in a volume of 5253\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3.25[C7H8] per Asymmetric Unit 
which account for 1300 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              75318
_shelx_hkl_checksum              25266
_shelx_fab_checksum              52922
_olex2_submission_special_instructions 'No special instructions were received'