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_7061334
_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         'C28 H34 Cu N4 O6'
_chemical_formula_sum            'C28 H34 Cu N4 O6'
_chemical_formula_weight         586.13
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-12 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                87.176(3)
_cell_angle_beta                 84.072(3)
_cell_angle_gamma                88.091(3)
_cell_formula_units_Z            1
_cell_length_a                   6.0630(3)
_cell_length_b                   10.1393(4)
_cell_length_c                   10.9316(4)
_cell_measurement_reflns_used    5363
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.1580
_cell_measurement_theta_min      4.0160
_cell_volume                     667.34(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -45.00 -14.00   1.00    1.50    --  -41.57 -57.00  90.00   31
  2  \w    -74.00  34.00   1.00    1.50    --  -41.57  77.00 120.00  108
  3  \w   -114.00 -57.00   1.00    1.50    --  -41.57 -57.00  90.00   57
  4  \w    -81.00 -55.00   1.00    1.50    --  -41.57 -57.00 -30.00   26
  5  \w    -65.00  33.00   1.00    1.50    --  -41.57  37.00  60.00   98
  6  \w    -38.00 -13.00   1.00    1.50    --  -41.57 -57.00 -30.00   25
  7  \w     23.00  85.00   1.00    1.50    --   41.57-125.00 -60.00   62
  8  \w     11.00  36.00   1.00    1.50    --   41.57  77.00 120.00   25
  9  \w      7.00  32.00   1.00    1.50    --   42.00  85.00-151.11   25
 10  \w     17.00  45.00   1.00    1.50    --   46.00  82.00-132.92   28
 11  \w     16.00  41.00   1.00    1.50    --   50.00  82.00  10.60   25
 12  \w     18.00  43.00   1.00    1.50    --   50.00  78.00  75.80   25
 13  \w     17.00  43.00   1.00    1.50    --   50.00  81.00 -72.10   26
 14  \w     72.00 100.00   1.00    1.50    --   58.00  74.00-102.16   28
 15  \w     27.00  52.00   1.00    1.50    --   58.00  74.00-102.16   25
 16  \w     30.00  59.00   1.00    1.50    --   62.00  75.00 145.32   29
 17  \w     34.00  66.00   1.00    1.50    --   66.00  77.00 -26.10   32
 18  \w     68.00 142.00   1.00    1.50    --   66.00  77.00 -26.10   74
 19  \w     34.00  68.00   1.00    1.50    --   66.00  76.00   3.14   34
 20  \w     36.00  62.00   1.00    1.50    --   66.00  76.00 -99.05   26
 21  \w    108.00 134.00   1.00    1.50    --   70.00  76.00  84.23   26
 22  \w    102.00 133.00   1.00    1.50    --   70.00  69.00  32.64   31
 23  \w     38.00  74.00   1.00    1.50    --   70.00  76.00  84.23   36
 24  \w     42.00  74.00   1.00    1.50    --   70.00  69.00  32.64   32
 25  \w     41.00  69.00   1.00    1.50    --   70.00  63.00 -64.80   28
 26  \w     39.00  65.00   1.00    1.50    --   70.00  74.00 172.20   26
 27  \w     41.00  73.00   1.00    1.50    --   74.00  77.00-163.85   32
 28  \w     53.00  91.00   1.00    6.00    --   78.00  47.00 158.24   38
 29  \w     58.00  86.00   1.00    6.00    --   82.00  57.00-110.09   28
 30  \w     57.00  97.00   1.00    6.00    --   86.00  63.00  90.88   40
 31  \w     61.00  99.00   1.00    6.00    --   90.00  67.00  19.31   38
 32  \w     65.00  99.00   1.00    6.00    --   98.00  77.00-104.21   34
 33  \w     78.00 175.00   1.00    6.00    --  109.50  77.00   0.00   97
 34  \w     81.00 126.00   1.00    6.00    --  109.50  61.00 -60.00   45
 35  \w     83.00 174.00   1.00    6.00    --  109.50  77.00-120.00   91
 36  \w     81.00 106.00   1.00    6.00    --  109.50  61.00  30.00   25
 37  \w     75.00 118.00   1.00    6.00    --  109.50-125.00-150.00   43
 38  \w     77.00 144.00   1.00    6.00    --  109.50  77.00 -30.00   67
 39  \w    111.00 177.00   1.00    6.00    --  109.50  77.00 120.00   66
 40  \w     77.00 105.00   1.00    6.00    --  109.50  77.00 120.00   28
 41  \w     79.00 177.00   1.00    6.00    --  109.50  77.00  30.00   98
 42  \w     80.00 176.00   1.00    6.00    --  109.50  77.00  60.00   96
 43  \w     74.00 100.00   1.00    6.00    --  109.50 -94.00  90.00   26
 44  \w     81.00 168.00   1.00    6.00    --  109.50  77.00 -60.00   87
 45  \w     77.00 178.00   1.00    6.00    --  109.50  77.00-150.00  101
 46  \w     49.00 108.00   1.00    6.00    --  109.50 -94.00 -60.00   59
 47  \w     74.00 109.00   1.00    6.00    --  109.50 -94.00  30.00   35
 48  \w     32.00  58.00   1.00    6.00    --  109.50 -94.00  30.00   26
 49  \w     86.00 111.00   1.00    6.00    --  109.50  61.00 -30.00   25
 50  \w     85.00 150.00   1.00    6.00    --  109.50  61.00-180.00   65
 51  \w     27.00 104.00   1.00    6.00    --  109.50 -94.00-150.00   77
 52  \w     54.00 132.00   1.00    6.00    --  109.50 -61.00 -60.00   78
 53  \w     81.00 143.00   1.00    6.00    --  109.50  77.00 150.00   62
 54  \w     80.00 107.00   1.00    6.00    --  109.50  61.00 150.00   27
 55  \w     79.00 172.00   1.00    6.00    --  109.50  77.00  90.00   93
 56  \w     57.00  83.00   1.00    6.00    --  109.50 -61.00-150.00   26
 57  \w    112.00 146.00   1.00    6.00    --  109.50  77.00 -90.00   34
 58  \w     28.00  74.00   1.00    6.00    --  109.50 -94.00 150.00   46
 59  \w     77.00 104.00   1.00    6.00    --  109.50  77.00 -90.00   27
 60  \w     79.00 161.00   1.00    6.00    --  109.50  77.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0063400000
_diffrn_orient_matrix_UB_12      -0.0185901000
_diffrn_orient_matrix_UB_13      0.1403264000
_diffrn_orient_matrix_UB_21      -0.0935604000
_diffrn_orient_matrix_UB_22      0.1419224000
_diffrn_orient_matrix_UB_23      0.0160818000
_diffrn_orient_matrix_UB_31      -0.2377346000
_diffrn_orient_matrix_UB_32      -0.0517019000
_diffrn_orient_matrix_UB_33      0.0129383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.145
_diffrn_reflns_theta_min         4.070
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       needle
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0500P)^2^+0.3316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2520
_reflns_number_total             2730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           6a
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_database_code               7061334
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.405
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              90407
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.493
_oxdiff_exptl_absorpt_empirical_full_min 0.335