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_7061346
_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         'C26 H30 Cu N4 O6'
_chemical_formula_sum            'C26 H30 Cu N4 O6'
_chemical_formula_weight         558.08
_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                104.885(5)
_cell_angle_beta                 95.480(5)
_cell_angle_gamma                99.643(4)
_cell_formula_units_Z            1
_cell_length_a                   5.6066(3)
_cell_length_b                   10.4353(6)
_cell_length_c                   11.2830(7)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.9260
_cell_measurement_theta_min      4.0490
_cell_volume                     622.28(7)
_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 0.989
_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   -116.00 -17.00   1.00    2.00    --  -41.57 -37.00 -30.00   99
  2  \w   -115.00 -29.00   1.00    2.00    --  -41.57 -37.00-120.00   86
  3  \w      1.00  67.00   1.00    2.00    --   41.57 -99.00-150.00   66
  4  \w      2.00  58.00   1.00    2.00    --   41.57 -99.00 120.00   56
  5  \w     47.00  79.00   1.00    2.00    --   41.57-125.00  30.00   32
  6  \w     27.00  92.00   1.00    8.00    --  109.50 -94.00-180.00   65
  7  \w     99.00 141.00   1.00    8.00    --  109.50 -77.00-180.00   42
  8  \w     41.00  77.00   1.00    8.00    --  109.50 -45.00   0.00   36
  9  \w     28.00  76.00   1.00    8.00    --  109.50 -94.00  30.00   48
 10  \w    107.00 159.00   1.00    8.00    --  109.50  45.00 -90.00   52
 11  \w     28.00 106.00   1.00    8.00    --  109.50 -94.00  90.00   78
 12  \w     73.00 117.00   1.00    8.00    --  109.50-125.00 -90.00   44
 13  \w     37.00  68.00   1.00    8.00    --  109.50 -77.00-180.00   31
 14  \w     86.00 118.00   1.00    8.00    --  109.50-125.00   0.00   32
 15  \w     37.00  62.00   1.00    8.00    --  109.50-125.00  90.00   25
 16  \w     68.00  94.00   1.00    8.00    --  109.50-125.00-180.00   26
 17  \w     36.00  99.00   1.00    8.00    --  109.50 -45.00-180.00   63
 18  \w     82.00 118.00   1.00    8.00    --  109.50-125.00  90.00   36
 19  \w     99.00 126.00   1.00    8.00    --  109.50  30.00 120.00   27
 20  \w    135.00 177.00   1.00    8.00    --  109.50  30.00 120.00   42
 21  \w    102.00 133.00   1.00    8.00    --  109.50 -45.00   0.00   31
 22  \w     88.00 173.00   1.00    8.00    --  109.50  30.00-180.00   85
 23  \w     38.00 104.00   1.00    8.00    --  109.50-125.00  30.00   66
 24  \w     85.00 154.00   1.00    8.00    --  109.50 -15.00  90.00   69
;
_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      0.0747092000
_diffrn_orient_matrix_UB_12      -0.0901726000
_diffrn_orient_matrix_UB_13      -0.1158150000
_diffrn_orient_matrix_UB_21      -0.2200571000
_diffrn_orient_matrix_UB_22      0.0203738000
_diffrn_orient_matrix_UB_23      -0.0809118000
_diffrn_orient_matrix_UB_31      0.1592211000
_diffrn_orient_matrix_UB_32      0.1255253000
_diffrn_orient_matrix_UB_33      -0.0207547000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4819
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.088
_diffrn_reflns_theta_min         4.098
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19594
_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    1.489
_exptl_crystal_description       needle
_exptl_crystal_F_000             291
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0536P)^2^+0.3761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2437
_reflns_number_total             2524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           11a
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_original_cell_volume        622.28(6)
_cod_database_code               7061346
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.435
_reflns_odcompleteness_completeness 99.92
_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), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17)
;
_shelx_res_checksum              88940
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.423
_oxdiff_exptl_absorpt_empirical_full_min 0.370