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_7061342
_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         'C23 H21 Cu N3 O5'
_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           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_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                 111.589(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8822(4)
_cell_length_b                   8.3669(2)
_cell_length_c                   18.7238(5)
_cell_measurement_reflns_used    2519
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.8650
_cell_measurement_theta_min      3.3970
_cell_volume                     2022.22(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.973
_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      3.00  33.00   1.00    1.00    --  -41.63  37.00 -30.00   30
  2  \w   -115.00 -15.00   1.00    1.00    --  -41.63 -57.00-180.00  100
  3  \w    -51.00   0.00   1.00    1.00    --  -41.63  37.00 -30.00   51
  4  \w    -70.00 -44.00   1.00    1.00    --  -41.63-169.00 -44.00   26
  5  \w     84.00 169.00   1.00    3.00    --  109.50  30.00 150.00   85
  6  \w     42.00 110.00   1.00    3.00    --  109.50-125.00 -90.00   68
  7  \w     49.00 107.00   1.00    3.00    --  109.50 -94.00 -30.00   58
  8  \w    127.00 176.00   1.00    3.00    --  109.50 125.00  30.00   49
  9  \w    108.00 134.00   1.00    3.00    --  109.50 125.00-120.00   26
 10  \w     94.00 121.00   1.00    3.00    --  109.50 125.00  30.00   27
 11  \w     44.00  69.00   1.00    3.00    --  109.50 -94.00-180.00   25
 12  \w     36.00 126.00   1.00    3.00    --  109.50 -45.00 -30.00   90
;
_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      0.0242079000
_diffrn_orient_matrix_UB_12      0.0517967000
_diffrn_orient_matrix_UB_13      -0.0705284000
_diffrn_orient_matrix_UB_21      0.1149344000
_diffrn_orient_matrix_UB_22      0.0212276000
_diffrn_orient_matrix_UB_23      0.0513249000
_diffrn_orient_matrix_UB_31      0.0211407000
_diffrn_orient_matrix_UB_32      -0.1754828000
_diffrn_orient_matrix_UB_33      -0.0146490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.955
_diffrn_reflns_theta_min         5.867
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31275
_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    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0040(2)
_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   1.077
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0545P)^2^+2.2685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1975
_reflns_number_total             2028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           11b
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_database_code               7061342
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.703
_shelx_estimated_absorpt_t_min   0.451
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C21 \\sim C23: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21) = Uanis(C23)
2. Others
 Fixed Sof: O2(0.5) H2(0.5) N2(0.5) H2A(0.5) H2B(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)
 Fixed U12: Cu1(-0)
 Fixed U23: Cu1(0)
 Fixed Uiso: H11(0.039) H12(0.049) H13(0.049) H14(0.043) H16(0.033) H17(0.028)
 H2(0.031) H2A(0.023) H2B(0.023) H21A(0.026) H21B(0.026) H22A(0.025)
 H22B(0.025) H23A(0.026) H23B(0.026)
 Fixed X: Cu1(0.75) H11(0.91038) H12(1.01059) H13(0.939749) H14(0.7685)
 H16(0.594709) H17(0.495609) H2(0.81256) H2A(0.685881) H2B(0.775009)
 H21A(0.83017) H21B(0.87624) H22A(0.79802) H22B(0.7009) H23A(0.63159)
 H23B(0.675361)
 Fixed Y: H11(0.294449) H12(0.1742) H13(-0.0115) H14(-0.078179) H16(-0.041019)
 H17(0.09155) H2(0.67287) H2A(0.63227) H2B(0.56554) H21A(0.80719)
 H21B(0.721371) H22A(0.935109) H22B(0.90936) H23A(0.715) H23B(0.839509)
 Fixed Z: Cu1(0.5) H11(0.65931) H12(0.772789) H13(0.83182) H14(0.77734)
 H16(0.670321) H17(0.55979) H2(0.416149) H2A(0.55717) H2B(0.615761)
 H21A(0.615181) H21B(0.56023) H22A(0.496889) H22B(0.51922) H23A(0.42588)
 H23B(0.38327)
;
_shelx_res_checksum              15033
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.122
_oxdiff_exptl_absorpt_empirical_full_min 0.623