Tuneable-by-design copper oxide nanoparticles in ionic liquid nanofluids.
Boudie, Claire; Maréchal, Manuel; Ah-Lung, Guillaume; Jacquemin, Johan; Nockemann, Peter; Nanoscale 15 (2023) 18423–18434; doi:10.1039/d3nr04159j

data_1570138
_publ_section_title
;
 Tuneable-by-design copper oxide nanoparticles in ionic liquid nanofluids.
;
_journal_issue                   45
_journal_name_full               Nanoscale
_journal_page_first              18423
_journal_page_last               18434
_journal_paper_doi               10.1039/d3nr04159j
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C32 H60 Cu O8, 2(C6 H11 N2)'
_chemical_formula_sum            'C44 H82 Cu N4 O8'
_chemical_formula_weight         858.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                63.412(3)
_cell_angle_beta                 86.315(2)
_cell_angle_gamma                76.256(3)
_cell_formula_units_Z            4
_cell_length_a                   17.1050(4)
_cell_length_b                   17.4308(6)
_cell_length_c                   18.9701(6)
_cell_measurement_reflns_used    30696
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      72.4390
_cell_measurement_theta_min      4.3000
_cell_volume                     4907.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0244
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   11.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   77.0000  120.0000 92

  2 omega  -30.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  -77.0000    0.0000 92

  3 omega   11.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   19.0000  -60.0000 94

  4 omega   22.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   57.0000 -150.0000 80

  5 omega    1.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  -99.0000  -90.0000 72

  6 omega   40.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 69

  7 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

  8 omega   43.00  125.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 82

  9 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

 10 omega   92.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 84

 11 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

 12 omega   39.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 76

 13 omega   39.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 52

 14 omega   40.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 69

 15 omega   40.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 69

 16 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

 17 omega   39.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 52

 18 omega   39.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 138

 19 omega   19.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   37.0000    0.0000 86

 20 omega   11.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   19.0000  120.0000 94

 21 omega   11.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   77.0000    0.0000 92

 22 omega    8.00   40.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   83.0000  -76.5449 32

 23 omega   55.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748 -178.0000 -120.0000 52

 24 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 88

 25 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 91

 26 omega   76.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 101

 27 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 91

 28 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 91

 29 omega   85.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000 -110.5914 89

 30 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 91

 31 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 91

 32 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 91

 33 omega   92.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 84

 34 omega   57.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  178.0000   60.0000 50

 35 omega  -29.00   51.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  -57.0000  150.0000 80

 36 omega    9.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   81.0000   50.9309 37

 37 omega    7.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   86.0000 -172.3279 28

 38 omega   57.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  178.0000 -180.0000 50

 39 omega   91.00  173.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 82

 40 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 88

 41 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 91

 42 omega   91.00  173.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 82

 43 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 91

 44 omega   91.00  173.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 82

 45 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000    0.0000 88

 46 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 88

 47 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 88

 48 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0800296000
_diffrn_orient_matrix_UB_12      -0.0019524000
_diffrn_orient_matrix_UB_13      -0.0420563000
_diffrn_orient_matrix_UB_21      0.0460982000
_diffrn_orient_matrix_UB_22      -0.0245030000
_diffrn_orient_matrix_UB_23      0.0771186000
_diffrn_orient_matrix_UB_31      0.0093503000
_diffrn_orient_matrix_UB_32      -0.0986389000
_diffrn_orient_matrix_UB_33      0.0234631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84986
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.991
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.1593
_exptl_crystal_size_min          0.1484
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00010(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         17300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+37.0892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14448
_reflns_number_total             17300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr04159j2.cif
_cod_data_source_block           cb4_cu_5fold
_cod_depositor_comments
;
Adding full bibliography for 1570136--1570139.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C88 H162 Cu2 N8 O16'
_cod_original_formula_weight         1715.33
_cod_original_formula_moiety       'C32 H60 Cu O8, C32 H58 Cu O8, 4(C6 H11 N2)'
_cod_original_formula_units_Z            2
_cod_database_code               1570138
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C H N O Cu'
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
2.a Secondary CH2 refined with riding coordinates:
 C95(H95A,H95B), C103(H10C,H10D), C45(H45A,H45B), C78(H78A,H78B), C111(H11D,
 H11E), C5(H5A,H5B), C46(H46A,H46B), C15(H15A,H15B), C25(H25A,H25B), C55(H55A,
 H55B), C65(H65A,H65B), C6(H6A,H6B), C47(H47A,H47B), C35(H35A,H35B), C7(H7A,
 H7B), C84(H84A,H84B), C16(H16A,H16B), C28(H28A,H28B), C17(H17A,H17B), C27(H27A,
 H27B), C83(H83A,H83B), C26(H26A,H26B), C67(H67A,H67B), C8(H8A,H8B), C85(H85A,
 H85B), C66(H66A,H66B), C69(H69A,H69B), C48(H48A,H48B), C56(H56A,H56B),
 C59(H59A,H59B), C68(H68A,H68B), C19(H19A,H19B), C18(H18A,H18B), C29(H29A,H29B),
  C9(H9A,H9B), C60(H60A,H60B), C49(H49A,H49B), C70(H70A,H70B), C30(H30A,H30B),
 C20(H20A,H20B), C86(H86A,H86B), C10(H10A,H10B), C36(H36A,H36B), C39(H39A,H39B),
  C87(H87A,H87B), C88(H88A,H88B), C50(H50A,H50B), C37(H37A,H37B), C38(H38A,
 H38B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C91(H91), C94(H94), C76(H76), C99(H99), C74(H74), C92(H92), C77(H77),
 C102(H102), C100(H100), C107(H107), C108(H108), C110(H110), C58(H58), C57(H57)
2.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C97(H97A,H97B,H97C), C105(H10E,H10F,H10G), C113(H11F,
 H11G,H11H), C104(H10H,H10I,H10J), C96(H96A,H96B,H96C), C79(H79A,H79B,H79C),
 C112(H11I,H11J,H11K), C61(H61A,H61B,H61C), C41(H41A,H41B,H41C), C31(H31A,H31B,
 H31C), C71(H71A,H71B,H71C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C51(H51A,
 H51B,H51C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              99148
_olex2_submission_special_instructions 'No special instructions were received'