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_7061344
_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         '2(C11.5 H10.5 Cu0.5 N1.5 O2.5)'
_chemical_formula_sum            'C23 H21 Cu N3 O5'
_chemical_formula_weight         482.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.901(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2147(5)
_cell_length_b                   7.9105(2)
_cell_length_c                   14.0321(4)
_cell_measurement_reflns_used    5153
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.5110
_cell_measurement_theta_min      4.8230
_cell_volume                     2029.60(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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 0.997
_diffrn_measurement_details
;
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omega____ theta____ kappa____ phi______ frames
    -      -40.5153   37.0000 -180.0000 83

  2 omega  -53.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega -119.00  -77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5153  -77.0000 -150.0000 42

  4 omega   15.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5153   37.0000 -180.0000 35

  5 omega   13.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5153   57.0000 -120.0000 47

  6 omega   55.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5153 -178.0000  -30.0000 71

  7 omega -133.00  -73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  8 omega  -58.00  -29.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega  -70.00  -29.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  150.0000 41

 10 omega  -61.00  -28.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000 -180.0000 33

 11 omega  -56.00  -31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000 -150.0000 25

 12 omega  -53.00  -28.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  -90.0000 25

 13 omega   81.00  173.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   61.0000 -180.0000 92

 14 omega  103.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  150.0000 26

 15 omega   80.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 16 omega  142.00  173.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 17 omega   76.00  101.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 18 omega  146.00  172.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 19 omega   76.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -180.0000 26

 20 omega   81.00  131.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   61.0000  -90.0000 50

 21 omega   78.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -120.0000 26

 22 omega   31.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000  150.0000 32

 23 omega   73.00  142.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000  150.0000 69

 24 omega   76.00  101.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -90.0000 25

 25 omega  136.00  165.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000 -180.0000 29

 26 omega   76.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  150.0000 26

 27 omega   85.00  111.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   61.0000  150.0000 26

 28 omega   26.00   51.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -94.0000   90.0000 25

 29 omega   32.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -30.0000  120.0000 58

 30 omega   47.00   74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000   30.0000 27

 31 omega   48.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -45.0000   60.0000 50

 32 omega   81.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000   90.0000 35

 33 omega   80.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   61.0000  120.0000 27

 34 omega   88.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   45.0000  150.0000 89

 35 omega   81.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   61.0000 -120.0000 26

 36 omega  129.00  157.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000   90.0000 28

 37 omega   44.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -94.0000 -150.0000 46

 38 omega   94.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   45.0000   60.0000 84

 39 omega   82.00  150.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   45.0000 -180.0000 68

 40 omega   71.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -30.0000 38

 41 omega  118.00  169.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   45.0000  120.0000 51

 42 omega   76.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  120.0000 26

 43 omega   53.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -30.0000  -60.0000 28

 44 omega   40.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -94.0000 -180.0000 25

 45 omega   84.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 46 omega   84.00  110.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   45.0000 -120.0000 26

 47 omega   86.00  111.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   45.0000  -90.0000 25

 48 omega   79.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   61.0000  -60.0000 27

 49 omega   76.00  122.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 50 omega   78.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
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 51 omega   70.00   95.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -45.0000  120.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0024800000
_diffrn_orient_matrix_UB_12      0.0180359000
_diffrn_orient_matrix_UB_13      -0.1082165000
_diffrn_orient_matrix_UB_21      0.0841760000
_diffrn_orient_matrix_UB_22      0.0048967000
_diffrn_orient_matrix_UB_23      0.0389206000
_diffrn_orient_matrix_UB_31      0.0023486000
_diffrn_orient_matrix_UB_32      -0.1938936000
_diffrn_orient_matrix_UB_33      -0.0090600000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.708
_diffrn_reflns_theta_min         4.837
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0445P)^2^+1.7652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1874
_reflns_number_total             2071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_database_code               7061344
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.833
_shelx_estimated_absorpt_t_min   0.704
_reflns_odcompleteness_completeness 98.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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
 N2-H2A
 0.865 with sigma of 0.02
 C21-H2A \\sim H2A-C23
 with sigma of 0.02
3. Rigid bond restraints
 O2, N2, C21, C22, C23
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Fixed Sof: H2A(0.5) Cu1(0.5) O2(0.5) H2(0.5) N2(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_shelx_res_checksum              65049