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_1570139
_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_absolute_configuration ad
_chemical_formula_moiety         '0.14(C30 H45 Cu6 O30), 0.43(C8 H15 N2)'
_chemical_formula_sum            'C11 H10 Cu N O'
_chemical_formula_weight         235.74
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                70.036(3)
_cell_angle_beta                 89.552(3)
_cell_angle_gamma                89.760(3)
_cell_formula_units_Z            7
_cell_length_a                   8.0690(3)
_cell_length_b                   13.7637(5)
_cell_length_c                   16.3101(5)
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0580
_cell_measurement_theta_min      5.1640
_cell_volume                     1702.48(11)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0509
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_details
;
  1 omega  -24.00    4.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455  -38.0000  -30.0000 28

  2 omega  -32.00   47.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455  -57.0000   30.0000 79

  3 omega   61.00   88.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455 -125.0000   90.0000 27

  4 omega   37.00   91.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000  120.0000 54

  5 omega   48.00   75.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000   90.0000 27

  6 omega   49.00   81.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000   30.0000 32

  7 omega   38.00  109.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000  120.0000 71

  8 omega   37.00   89.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000  -90.0000 52

  9 omega   58.00   91.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000 -150.0000 33

 10 omega   51.00   91.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000 -180.0000 40

 11 omega   38.00   67.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000 -180.0000 29

 12 omega   44.00   75.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000 -120.0000 31

 13 omega   35.00   80.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455 -125.0000 -150.0000 45

 14 omega  -19.00   36.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455  -57.0000 -120.0000 55

 15 omega   22.00   92.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455   38.0000 -150.0000 70

 16 omega   98.00  174.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909   61.0000 -150.0000 76

 17 omega   74.00  140.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  178.0000  120.0000 66
;
_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      0.1739059000
_diffrn_orient_matrix_UB_12      -0.0487300000
_diffrn_orient_matrix_UB_13      0.0194275000
_diffrn_orient_matrix_UB_21      -0.0620862000
_diffrn_orient_matrix_UB_22      -0.0957538000
_diffrn_orient_matrix_UB_23      -0.0191016000
_diffrn_orient_matrix_UB_31      0.0485368000
_diffrn_orient_matrix_UB_32      0.0513613000
_diffrn_orient_matrix_UB_33      -0.0967326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6743
_diffrn_reflns_theta_full        72.61
_diffrn_reflns_theta_max         72.61
_diffrn_reflns_theta_min         5.17
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84492
_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_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.5895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                5436
_reflns_number_total             5577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nr04159j2.cif
_cod_data_source_block           exp_18
_cod_depositor_comments
'Adding full bibliography for 1570136--1570139.cif.'
_cod_original_cell_volume        1702.49(10)
_cod_database_code               1570139
_chemical_oxdiff_formula         'C11 H10 N O'
_reflns_odcompleteness_completeness 80.77
_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:
 C6AA(H6AA,H6AB), C5DA(H5DA,H5DB), C2CA(H2CA,H2CB), C4CA(H4CA,H4CB), C0CA(H0CA,
 H0CB), C8CA(H8CA,H8CB), C2(H2A,H2B), C14(H14A,H14B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C2DA(H2DA), C3DA(H3DA), C3CA(H3CA), C5CA(H5CA), C9BA(H9BA), C20(H20), C8(H8),
 C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C8AA(H8AA,H8AB,H8AC), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C33(H33A,H33B,H33C), C55(H55A,H55B,H55C), C2AA(H2AA,H2AB,H2AC),
 C18(H18A,H18B,H18C), C8BA(H8BA,H8BB,H8BC), C4AA(H4AA,H4AB,H4AC), C5AA(H5AA,
 H5AB,H5AC), C9CA(H9CA,H9CB,H9CC), C1DA(H1DA,H1DB,H1DC), C2BA(H2BA,H2BB,H2BC),
 C7CA(H7CA,H7CB,H7CC), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'