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_1570136
_publ_section_title
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 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         '0.11(C16 H28 Cu2 O8)'
_chemical_formula_sum            'C H Cu O'
_chemical_formula_weight         92.56
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.614(2)
_cell_angle_beta                 93.5413(19)
_cell_angle_gamma                102.710(2)
_cell_formula_units_Z            9
_cell_length_a                   5.15600(12)
_cell_length_b                   8.6547(3)
_cell_length_c                   11.5154(3)
_cell_measurement_temperature    293(2)
_cell_volume                     498.76(2)
_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_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9209
_diffrn_reflns_theta_full        72.72
_diffrn_reflns_theta_max         72.72
_diffrn_reflns_theta_min         5.26
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.582
_exptl_crystal_density_diffrn    2.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.5260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                1950
_reflns_number_total             1969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3nr04159j2.cif
_cod_data_source_block           exp_237cubut
_cod_depositor_comments
'Adding full bibliography for 1570136--1570139.cif.'
_cod_database_code               1570136
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C008(H00C,H00D), C009(H00E,H00F), C00B(H00G,H00H)
2.b Idealised Me refined as rotating group:
 C00C(H00I,H00J,H00K), C00D(H00L,H00M,H00N)
;
_olex2_submission_special_instructions 'No special instructions were received'