Enhanced catalytic performance derived from coordination-driven structural switching between homometallic complexes and heterometallic polymeric materials.
Kurpik, Gracjan; Walczak, Anna; Markiewicz, Grzegorz; Harrowfield, Jack; Stefankiewicz, Artur R.; Nanoscale 15 (2023) 9543–9550; doi:10.1039/d3nr01298k

data_1569276
_publ_section_title
;
 Enhanced catalytic performance derived from coordination-driven
 structural switching between homometallic complexes and heterometallic
 polymeric materials.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              9543
_journal_page_last               9550
_journal_paper_doi               10.1039/d3nr01298k
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C48 H60 Ag2 N4 O8, 2(N O3)'
_chemical_formula_sum            'C48 H60 Ag2 N6 O14'
_chemical_formula_weight         1160.76
_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             2023-02-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-23 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.921(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9156(11)
_cell_length_b                   8.6942(4)
_cell_length_c                   18.8300(14)
_cell_measurement_reflns_used    10141
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7620
_cell_measurement_theta_min      3.6410
_cell_volume                     2591.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     43.00  68.00   1.00    4.00    --   18.25-134.00-148.00   25
  2  \w     19.00  44.00   1.00    4.00    --   18.25-134.00  30.00   25
  3  \w    -68.00 -43.00   1.00    4.00    --  -19.04 134.00  98.00   25
  4  \w    -82.00 -35.00   1.00    4.00    --  -19.04 134.00 -81.00   47
  5  \w    -25.00  91.00   1.00    4.00    --   18.25  19.00-180.00  116
  6  \w      8.00  34.00   1.00    4.00    --  -19.04  37.00  30.00   26
  7  \w    -20.00  48.00   1.00    4.00    --  -19.04  57.00-150.00   68
  8  \w    -95.00 -40.00   1.00    4.00    --  -19.04-178.00 -60.00   55
  9  \w    -42.00   2.00   1.00    4.00    --  -19.04 -57.00-180.00   44
 10  \w    -83.00 -58.00   1.00    4.00    --  -19.04 -57.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23174
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.220
_diffrn_reflns_theta_min         3.481
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.102a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0360P)^2^+1.4941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4381
_reflns_number_total             6122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr01298k2.cif
_cod_data_source_block           complexc1
_cod_database_code               1569276
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.922
_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, All O(H) groups
2. Others
 Sof(C11)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12)=Sof(H12D)=Sof(H12E)=Sof(H12F)=
 Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Sof(C22)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
 Sof(O7)=Sof(O5)=Sof(O9)=1-FVAR(3)
 Sof(O8)=Sof(O10)=Sof(O6)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C7(H7), C19(H19), C4(H4), C2(H2), C13(H13), C1(H1A), C16(H16),
 C17(H17), C5(H5)
3.b Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C24A(H24A,H24B,H24C), C23A(H23A,H23B,H23C), C10A(H10A,
 H10B,H10C), C12A(H12A,H12B,H12C), C22A(H22A,H22B,H22C), C11(H11D,H11E,H11F),
 C12(H12D,H12E,H12F), C10(H10D,H10E,H10F), C22(H22D,H22E,H22F), C23(H23D,H23E,
 H23F), C24(H24D,H24E,H24F)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O1(H1)
;
_shelx_res_checksum              34318
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_publcif_funding_html
;
;