Structural and electronic properties of Cu<sup>II</sup>, Co<sup>II</sup>, and Ni<sup>II</sup>-containing chelate-based ionic liquids.
Zhao, Chenxuan; Lu, Guodong; Yao, Jia; Li, Haoran; Physical chemistry chemical physics : PCCP 22 (2020) 11417–11430; doi:10.1039/d0cp00024h

data_7240336
_publ_section_title
;
 Structural and electronic properties of Cu<sup>II</sup>, Co<sup>II</sup>,
 and Ni<sup>II</sup>-containing chelate-based ionic liquids.
;
_journal_issue                   20
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11417
_journal_page_last               11430
_journal_paper_doi               10.1039/d0cp00024h
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C15 H3 Cu F18 O6, C10 H19 N2'
_chemical_formula_sum            'C25 H22 Cu F18 N2 O6'
_chemical_formula_weight         851.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2475q9
_audit_creation_date             2018-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0639(11)
_cell_length_b                   19.418(2)
_cell_length_c                   34.924(4)
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.35
_cell_volume                     6824.9(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            60702
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.414
_diffrn_reflns_theta_max         24.414
_diffrn_reflns_theta_min         2.333
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0990 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8587.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.606
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         5619
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0439P)^2^+15.1078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5080
_reflns_number_total             5619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp00024h2.cif
_cod_data_source_block           181212_c6mimcuf6acac3_0m_b_pl
_cod_depositor_comments
'Adding full bibliography for 7240335--7240338.cif.'
_cod_database_code               7240336
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C23A
 1.53 with sigma of 0.02
 C22-C23
 1.53 with sigma of 0.02
 C23-C24
 1.53 with sigma of 0.01
 C24A-C25A
 1.53 with sigma of 0.02
 C24-C25
 1.53 with sigma of 0.02
 C23A-C24A
 1.53 with sigma of 0.01
 C23A-C25A
 2.53 with sigma of 0.04
 C24-C23 \\sim C24A-C23
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C23-C25 \\sim C23-C25A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22 \\sim C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25 \\sim C25A: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H22C)=Sof(H22D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C22(H22C,H22D), C21(H21A,H21B), C24(H24A,
 H24B), C23(H23A,H23B), C24A(H24C,H24D), C23A(H23C,H23D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C17(H17), C18(H18), C19(H19)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F)
;
_shelx_res_checksum              8253
_olex2_submission_special_instructions 'No special instructions were received'