Emissive oxidase-like nanozyme based on an organic molecular cage.
Wang, Zhen; Yang, Bin-Bin; Fang, Zi-Jun; Ou, Qiang; Ma, Hui; Zhang, Qing-Pu; Sun, Yu-Ling; Zhang, Chun; Chemical communications (Cambridge, England) 57 (2021) 11541–11544; doi:10.1039/d1cc04430c

data_7129138
_publ_section_title
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 Emissive oxidase-like nanozyme based on an organic molecular cage.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11541
_journal_page_last               11544
_journal_paper_doi               10.1039/d1cc04430c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '0.083(C112 H80 N24 O8)'
_chemical_formula_sum            'C11 H10 N O'
_chemical_formula_weight         172.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-19 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   18.8020(2)
_cell_length_b                   33.0495(3)
_cell_length_c                   17.85800(10)
_cell_measurement_temperature    293(2)
_cell_volume                     11079.89(17)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60456
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.934
_diffrn_reflns_theta_min         2.674
_exptl_absorpt_coefficient_mu    0.638
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             4368
_refine_diff_density_max         4.295
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.430
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         11095
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      2.438
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.1625
_refine_ls_shift/su_max          0.411
_refine_ls_shift/su_mean         0.001
_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          0.4780
_refine_ls_wR_factor_ref         0.4934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9487
_reflns_number_total             11095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04430c2.cif
_cod_data_source_block           tpe1
_cod_depositor_comments
'Adding full bibliography for 7129137--7129138.cif.'
_cod_database_code               7129138
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C01B(H01B,H01C), C01C(H01D,H01E), C01J(H01J,H01K), C01M(H01N,H01O)
3.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Y(H00Y), C013(H013), C015(H015), C016(H016),
 C017(H017), C01A(H01A), C01E(H01F), C01F(H01G), C01G(H01H), C01I(H01I),
 C01K(H01L), C01L(H01M), C01N(H01P), C01O(H01Q), C01P(H01R), C01Q(H01S),
 C01R(H01T), C01S(H01U), C01V(H01V), C01W(H01W), C15(H15), C10(H10), C11(H11),
 C7(H7)
3.c Fitted hexagon refined as free rotating group:
 C3(C15,C10,C11,C7,N1)
;
_shelx_res_checksum              65320
_shelx_hkl_checksum              99337
_olex2_submission_special_instructions 'No special instructions were received'