Bioinspired catalysis and bromoperoxidase like activity of a multistimuli-responsive supramolecular metallogel: supramolecular assembly triggered by pi–pi stacking and hydrogen bonding interactions
Kurbah, Sunshine Dominic; Lal, Ram A.; New Journal of Chemistry 44 (2020) 5410–5418; doi:10.1039/C9NJ05732C

data_7059345
_publ_section_title
;
 Bioinspired catalysis and bromoperoxidase like activity of a
 multistimuli-responsive supramolecular metallogel: supramolecular
 assembly triggered by pi--pi stacking and hydrogen bonding interactions
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5410
_journal_page_last               5418
_journal_paper_doi               10.1039/C9NJ05732C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C14 H9 Br N2 O4 V, C4 H12 N'
_chemical_formula_sum            'C18 H21 Br N3 O4 V'
_chemical_formula_weight         474.23
_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             2019-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-12 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.02
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.371(3)
_cell_length_b                   22.101(10)
_cell_length_c                   22.370(14)
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    297.3(5)
_cell_measurement_theta_max      22.7180
_cell_measurement_theta_min      3.7600
_cell_volume                     4139(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.3(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.995
_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     -7.00  20.00   0.75   14.40    --  -17.51 -99.00-180.00   36
  2  \w    -38.00  35.50   0.75   14.40    --   19.77 -57.00  30.00   98
  3  \w      1.00  91.00   0.75   14.40    --   19.77  37.00-150.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0091028000
_diffrn_orient_matrix_UB_12      -0.0262742000
_diffrn_orient_matrix_UB_13      0.0179877000
_diffrn_orient_matrix_UB_21      -0.0036775000
_diffrn_orient_matrix_UB_22      0.0180503000
_diffrn_orient_matrix_UB_23      0.0261264000
_diffrn_orient_matrix_UB_31      -0.0842033000
_diffrn_orient_matrix_UB_32      -0.0036350000
_diffrn_orient_matrix_UB_33      -0.0002329000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.1527
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12650
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.176
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.1056
_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^)+(0.0816P)^2^+21.6279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3152
_reflns_number_total             7238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05732c2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;Adding full bibliography for 7059345.cif.

 Adding full bibliography for 7059345.cif.
;
_cod_original_cell_volume        4138(4)
_cod_database_code               7059345
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         C24H20N4O0V
_shelx_estimated_absorpt_t_max   0.759
_shelx_estimated_absorpt_t_min   0.581
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N5(H5a,H5b), N6(H6a,H6b), C35(H35a,H35b), C30(H30a,H30b), C31(H31a,H31b),
 C34(H34a,H34b)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C7(H7), C6(H6), C17(H17), C3(H3), C24(H24), C25(H25),
 C18(H18), C14(H14), C10(H10), C4(H4), C28(H28), C27(H27), C12(H12), C13(H13),
 C26(H26), C11(H11)
2.c Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C29(H29a,H29b,H29c), C33(H33a,H33b,H33c), C36(H36a,H36b,
 H36c)
;
_olex2_date_sample_data_collection 2017-09-01
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.832