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_7061347
_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         'C9 H27 Cu N3 O3, 2(C10 H6 N O2)'
_chemical_formula_sum            'C29 H39 Cu N5 O7'
_chemical_formula_weight         633.19
_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             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                106.796(5)
_cell_angle_beta                 94.775(4)
_cell_angle_gamma                110.018(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3197(4)
_cell_length_b                   12.5306(7)
_cell_length_c                   14.6852(7)
_cell_measurement_reflns_used    4137
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.5600
_cell_measurement_theta_min      3.9640
_cell_volume                     1510.65(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.970
_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    -85.00  -8.00   1.00   12.25    --  -41.76 125.00 -90.00   77
  2  \w   -107.00 -21.00   1.00   12.25    --  -41.76 -37.00   0.00   86
  3  \w    -66.00  33.00   1.00   12.25    --  -41.76  37.00-180.00   99
  4  \w     26.00 106.00   1.00   12.25    --   41.76  37.00 -90.00   80
  5  \w     58.00  93.00   1.00   12.25    --   41.76-125.00-180.00   35
  6  \w    138.00 176.00   1.00   48.00    --  109.50  61.00  60.00   38
  7  \w     83.00 120.00   1.00   48.00    --  109.50  61.00  60.00   37
  8  \w     41.00 137.00   1.00   48.00    --  109.50 -61.00 -90.00   96
  9  \w     49.00 118.00   1.00   48.00    --  109.50-125.00 120.00   69
 10  \w    110.00 165.00   1.00   48.00    --  109.50 125.00 -30.00   55
 11  \w     42.00  76.00   1.00   48.00    --  109.50 -94.00 -90.00   34
 12  \w     80.00 109.00   1.00   48.00    --  109.50 -94.00 -90.00   29
 13  \w     92.00 172.00   1.00   48.00    --  109.50  45.00 -30.00   80
 14  \w     89.00 117.00   1.00   48.00    --  109.50  45.00 150.00   28
 15  \w    110.00 153.00   1.00   48.00    --  109.50 -15.00 -60.00   43
 16  \w     42.00 117.00   1.00   48.00    --  109.50-125.00-150.00   75
 17  \w     34.00  86.00   1.00   48.00    --  109.50 -15.00 -60.00   52
 18  \w     77.00 108.00   1.00   48.00    --  109.50 -94.00-150.00   31
 19  \w     99.00 171.00   1.00   48.00    --  109.50 125.00-120.00   72
 20  \w     78.00 105.00   1.00   48.00    --  109.50 -94.00   0.00   27
 21  \w     95.00 149.00   1.00   48.00    --  109.50 125.00   0.00   54
;
_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      -0.0373019000
_diffrn_orient_matrix_UB_12      -0.1032570000
_diffrn_orient_matrix_UB_13      0.0422999000
_diffrn_orient_matrix_UB_21      -0.0602830000
_diffrn_orient_matrix_UB_22      -0.0931812000
_diffrn_orient_matrix_UB_23      -0.1035341000
_diffrn_orient_matrix_UB_31      0.1650751000
_diffrn_orient_matrix_UB_32      0.0007703000
_diffrn_orient_matrix_UB_33      -0.0035879000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11079
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.220
_diffrn_reflns_theta_min         3.210
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34378
_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    1.392
_exptl_crystal_description       needle
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.3434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4803
_reflns_number_total             6067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           5e
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_original_cell_volume        1510.64(14)
_cod_database_code               7061347
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.667
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22A) = Uanis(C23A) = Uanis(C23) = Uanis(C22)
3. Others
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=FVAR(1)
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=1-FVAR(2)
 Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C22(H22), C32(H32), C22A(H22A), C32A(H32A)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B), C21(H21C,H21D), C31(H31A,H31B), C31A(H31C,H31D)
4.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C23A(H23D,H23E,
 H23F), C33A(H33D,H33E,H33F)
;
_shelx_res_checksum              90403
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.845
_oxdiff_exptl_absorpt_empirical_full_min 0.541