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_1570137
_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         '4(C16 H28 Cu O8), 6(C6 H11 N2), 2(C6 H7.5 N2)'
_chemical_formula_sum            'C112 H193 Cu4 N16 O32'
_chemical_formula_weight         2529.97
_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     dual
_audit_creation_date             2023-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-17 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                65.732(5)
_cell_angle_beta                 77.128(4)
_cell_angle_gamma                67.802(5)
_cell_formula_units_Z            1
_cell_length_a                   14.3866(6)
_cell_length_b                   15.9472(9)
_cell_length_c                   17.1521(8)
_cell_measurement_reflns_used    9457
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.2310
_cell_measurement_theta_min      4.1620
_cell_volume                     3310.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0509
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
  1 omega  -19.00   32.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000   30.0000 51

  2 omega    5.00   47.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000  -30.0000 42

  3 omega   10.00   52.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000  -90.0000 42

  4 omega   24.00   85.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955 -125.0000 -150.0000 61

  5 omega   30.00   83.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955 -125.0000  -60.0000 53

  6 omega   47.00   86.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955 -125.0000   60.0000 39

  7 omega   49.00   96.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -45.0000    0.0000 47

  8 omega   57.00  108.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000   30.0000 51

  9 omega   73.00  102.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000  -60.0000 29

 10 omega   79.00  125.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -61.0000  -90.0000 46

 11 omega   49.00   76.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000 -180.0000 27

 12 omega   43.00  105.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000 -150.0000 62

 13 omega   43.00   98.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -45.0000 -120.0000 55

 14 omega   38.00  115.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909 -111.0000  -60.0000 77

 15 omega   39.00   98.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -45.0000 -180.0000 59

 16 omega   30.00   96.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955   57.0000 -120.0000 66

 17 omega   43.00   89.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955   57.0000  -60.0000 46

 18 omega   90.00  174.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909   45.0000    0.0000 84

 19 omega   55.00  114.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909 -111.0000  150.0000 59

 20 omega   46.00   73.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000  120.0000 27

 21 omega   39.00   88.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -45.0000   90.0000 49

 22 omega   41.00   87.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000   30.0000 46

 23 omega   41.00   74.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000  120.0000 33

 24 omega   39.00   70.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000  -30.0000 31

 25 omega   42.00  176.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909    0.0000  -30.0000 134

 26 omega  -21.00   97.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955    0.0000   60.0000 118

 27 omega  -28.00   -3.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000  -90.0000 25

 28 omega  -29.00    3.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000  -30.0000 32

 29 omega  -19.00   51.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000   60.0000 70
;
_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      -0.0181190000
_diffrn_orient_matrix_UB_12      -0.0683143000
_diffrn_orient_matrix_UB_13      -0.0332974000
_diffrn_orient_matrix_UB_21      -0.0583205000
_diffrn_orient_matrix_UB_22      -0.0404912000
_diffrn_orient_matrix_UB_23      0.0860451000
_diffrn_orient_matrix_UB_31      -0.0986538000
_diffrn_orient_matrix_UB_32      0.0788829000
_diffrn_orient_matrix_UB_33      -0.0354549000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22643
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.617
_diffrn_reflns_theta_min         4.198
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.269
_exptl_crystal_description       cube
_exptl_crystal_F_000             1349
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0541P)^2^+10.2718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10077
_reflns_number_total             12772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nr04159j2.cif
_cod_data_source_block           exp_14
_cod_depositor_comments
'Adding full bibliography for 1570136--1570139.cif.'
_cod_database_code               1570137
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.775
_shelx_estimated_absorpt_t_min   0.775
_reflns_odcompleteness_completeness 99.81
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H2(0.5) HF(0.5) HG(0.5) H01C(0.5) H01D(0.5) H01A(0.5) H01B(0.5)
 H3(0.5) HH(0.5) HI(0.5) C01X(0.5) H01N(0.5) H01O(0.5) C020(0.5) H02A(0.5)
 H02B(0.5) H02C(0.5) C023(0.5) H02V(0.5) H02W(0.5) H02X(0.5) H02G(0.5)
 H02H(0.5) H02I(0.5) H02D(0.5) H02E(0.5) H02F(0.5) C025(0.5) H02J(0.5)
 H02K(0.5) C027(0.5) H02T(0.5) H02U(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C11(0.5) H11A(0.5) H11B(0.5) C23(0.5) H23A(0.5) H23B(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) C8(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C015(H01R,H01S), C016(H7,HB), C01D(H9,HE), C01G(H01C,H01D),
 C01G(H01A,H01B), C01H(H01E,H01F), C01I(H01T,H01U), C01P(H01J,H01K), C01T(H01L,
 H01M), C01U(H01Y,HR), C01V(H01Z,HS), C01W(H01,HT), C01X(H01N,H01O), C01Z(H01P,
 H01Q), C021(H02O,H02P), C025(H02J,H02K), C027(H02T,H02U), C5(H5A,H5B), C6(H6A,
 H6B), C7(H7A,H7B), C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C010(H010), C012(H012), C014(H014), C019(H019), C01F(H10), C01J(H11)
3.c Idealised Me refined as rotating group:
 C013(H6,H,HA), C01B(H4,HC,HD), C01E(H2,HF,HG), C01K(H3,HH,HI), C01L(H5,HJ,HK),
  C01M(H12,HL,HM), C01N(H01G,H01H,H01I), C01O(H13,HN,HO), C01Q(H8,HP,HQ),
 C01R(H01V,H01W,H01X), C01Y(H1,HU,HV), C020(H02A,H02B,H02C), C022(H02Q,H02R,
 H02S), C023(H02V,H02W,H02X), C024(H02G,H02H,H02I), C024(H02D,H02E,H02F),
 C026(H02L,H02M,H02N), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C35(H35A,H35B,H35C)
;
_shelx_res_checksum              97707
_olex2_submission_special_instructions 'No special instructions were received'