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_7240335
_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, C14 H27 N2'
_chemical_formula_sum            'C29 H30 Cu F18 N2 O6'
_chemical_formula_weight         908.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2475n7
_audit_creation_date             2018-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.041(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.337(3)
_cell_length_b                   10.3082(6)
_cell_length_c                   19.214(2)
_cell_measurement_reflns_used    2123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3895
_cell_measurement_theta_min      3.1134
_cell_volume                     4018.0(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -37.25   64.00   0.7500  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000   30.0000 135

  2 omega  -39.00   60.00   0.7500  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   34.0000  128.0000 132
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0202729000
_diffrn_orient_matrix_UB_12      0.0191430000
_diffrn_orient_matrix_UB_13      0.0268192000
_diffrn_orient_matrix_UB_21      -0.0281162000
_diffrn_orient_matrix_UB_22      -0.0238149000
_diffrn_orient_matrix_UB_23      -0.0198310000
_diffrn_orient_matrix_UB_31      0.0046174000
_diffrn_orient_matrix_UB_32      -0.0616799000
_diffrn_orient_matrix_UB_33      0.0159660000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18132
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.120
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       needle
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1690P)^2^+0.5971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.3279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3178
_reflns_number_total             7332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp00024h2.cif
_cod_data_source_block           180305_c10mimcuf6_acac3
_cod_depositor_comments
'Adding full bibliography for 7240335--7240338.cif.'
_cod_original_cell_volume        4018.0(7)
_cod_database_code               7240335
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O f cu'
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.767
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 C25-C27
 2.5 with sigma of 0.04
 C27-C29
 2.5 with sigma of 0.04
 C21-C20 \\sim C22-C21 \\sim C23-C22 \\sim C24-C23 \\sim C25-C24 \\sim C26-C25
\\sim C27-C26 \\sim C28-C27
 \\sim C29-C28
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28 \\sim C29: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C22(H22A,H22B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C8(H8), C3(H3), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              58665
_olex2_submission_special_instructions 'No special instructions were received'