A neutral Cu-based MOF for effective quercetin extraction and conversion from natural onion juice
Xiang, Rui-Qi; Niu, Yan-Fei; Han, Jie; Lau, Yat-Long; Wu, Hai-Hong; Zhao, Xiao-Li; RSC Advances 9 (2019) 33716–; doi:10.1039/C9RA04551A

data_7234735
_publ_section_title
;
 A neutral Cu-based MOF for effective quercetin extraction and conversion
 from natural onion juice
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              33716
_journal_paper_doi               10.1039/C9RA04551A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C52 H41 Cu2 N O14'
_chemical_formula_sum            'C52 H41 Cu2 N O14'
_chemical_formula_weight         1030.94
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.696(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.915(4)
_cell_length_b                   16.124(2)
_cell_length_c                   34.303(4)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      46.50
_cell_measurement_theta_min      2.90
_cell_volume                     18197(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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_temperature      173.15
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.2043
_diffrn_reflns_av_unetI/netI     0.2052
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            90913
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.320
_diffrn_reflns_theta_min         2.896
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1614 before and 0.0977 after correction. The Ratio of minimum to maximum transmission is 0.6673. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.753
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         17258
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.0928
_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^)+(0.1224P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4970
_reflns_number_total             17258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra04551a2.cif
_cod_data_source_block           mjl18259_pl
_cod_database_code               7234735
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C50, C51, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
N1 \\sim C50 \\sim C51 \\sim C52: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C33 \\sim C32 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C39) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C40) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Rotating group:
 O13(H13A,H13B)
4.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C27(H27),
  C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C37(H37), C38(H38),
 C40(H40), C50(H50)
4.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_shelx_res_checksum              26428
_shelx_fab_checksum              15394
_olex2_submission_special_instructions 'No special instructions were received'