Structural diversity and magnetic properties of copper(ii) quinaldinate compounds with amino alcohols
Podjed, Nina; Modec, Barbara; Clérac, Rodolphe; Rouzières, Mathieu; Alcaide, María M.; López-Serrano, Joaquín; New Journal of Chemistry 46 (2022) 6899–6920; doi:10.1039/D2NJ00296E

data_7061332
_publ_section_title
;
 Structural diversity and magnetic properties of copper(ii) quinaldinate
 compounds with amino alcohols
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6899
_journal_page_last               6920
_journal_paper_doi               10.1039/D2NJ00296E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C24 H26 Cu N4 O6'
_chemical_formula_sum            'C24 H26 Cu N4 O6'
_chemical_formula_weight         530.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-10
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2021-04-12 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.697(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8103(3)
_cell_length_b                   5.9728(2)
_cell_length_c                   19.2540(5)
_cell_measurement_reflns_used    2358
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.4210
_cell_measurement_theta_min      4.8010
_cell_volume                     1115.22(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_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      150.00(10)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega  -47.00   27.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5153   37.0000  -60.0000 74

  2 omega  -48.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5153   37.0000 -150.0000 46

  3 omega   36.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5153  -99.0000 -120.0000 27

  4 omega -139.00 -113.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -30.0000  150.0000 26

  5 omega  -84.00  -31.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -30.0000  150.0000 53

  6 omega   30.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -94.0000 -150.0000 77

  7 omega   50.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -30.0000   60.0000 25

  8 omega   43.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -45.0000 -180.0000 26

  9 omega   39.00   99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -45.0000  -30.0000 60

 10 omega   86.00  163.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   45.0000   60.0000 77

 11 omega   30.00   58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -94.0000  -90.0000 28

 12 omega   59.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -94.0000  -90.0000 26

 13 omega   93.00  131.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   45.0000   90.0000 38

 14 omega  134.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   45.0000   90.0000 42

 15 omega   76.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -94.0000  -60.0000 25

 16 omega   32.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -180.0000 70

 17 omega   25.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -94.0000  -60.0000 39

 18 omega   59.00   84.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -30.0000   30.0000 25

 19 omega  128.00  157.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000  -60.0000 29
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0796988000
_diffrn_orient_matrix_UB_12      -0.2161820000
_diffrn_orient_matrix_UB_13      0.0233252000
_diffrn_orient_matrix_UB_21      -0.1373620000
_diffrn_orient_matrix_UB_22      -0.1275841000
_diffrn_orient_matrix_UB_23      -0.0032909000
_diffrn_orient_matrix_UB_31      0.0048599000
_diffrn_orient_matrix_UB_32      -0.0594703000
_diffrn_orient_matrix_UB_33      -0.0774067000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.773
_diffrn_reflns_theta_min         4.647
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       needle
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1991
_reflns_number_total             2266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_database_code               7061332
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.611
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.11
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17)
;
_shelx_res_checksum              48828