#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:47:08 +0300 (Thu, 05 May 2022) $
#$Revision: 275032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061346.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061346
loop_
_publ_author_name
'Podjed, Nina'
'Modec, Barbara'
'Clérac, Rodolphe'
'Rouzières, Mathieu'
'Alcaide, María M.'
'López-Serrano, Joaquín'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    2.00    --  -41.57 -37.00 -30.00   99
  2  ω   -115.00 -29.00   1.00    2.00    --  -41.57 -37.00-120.00   86
  3  ω      1.00  67.00   1.00    2.00    --   41.57 -99.00-150.00   66
  4  ω      2.00  58.00   1.00    2.00    --   41.57 -99.00 120.00   56
  5  ω     47.00  79.00   1.00    2.00    --   41.57-125.00  30.00   32
  6  ω     27.00  92.00   1.00    8.00    --  109.50 -94.00-180.00   65
  7  ω     99.00 141.00   1.00    8.00    --  109.50 -77.00-180.00   42
  8  ω     41.00  77.00   1.00    8.00    --  109.50 -45.00   0.00   36
  9  ω     28.00  76.00   1.00    8.00    --  109.50 -94.00  30.00   48
 10  ω    107.00 159.00   1.00    8.00    --  109.50  45.00 -90.00   52
 11  ω     28.00 106.00   1.00    8.00    --  109.50 -94.00  90.00   78
 12  ω     73.00 117.00   1.00    8.00    --  109.50-125.00 -90.00   44
 13  ω     37.00  68.00   1.00    8.00    --  109.50 -77.00-180.00   31
 14  ω     86.00 118.00   1.00    8.00    --  109.50-125.00   0.00   32
 15  ω     37.00  62.00   1.00    8.00    --  109.50-125.00  90.00   25
 16  ω     68.00  94.00   1.00    8.00    --  109.50-125.00-180.00   26
 17  ω     36.00  99.00   1.00    8.00    --  109.50 -45.00-180.00   63
 18  ω     82.00 118.00   1.00    8.00    --  109.50-125.00  90.00   36
 19  ω     99.00 126.00   1.00    8.00    --  109.50  30.00 120.00   27
 20  ω    135.00 177.00   1.00    8.00    --  109.50  30.00 120.00   42
 21  ω    102.00 133.00   1.00    8.00    --  109.50 -45.00   0.00   31
 22  ω     88.00 173.00   1.00    8.00    --  109.50  30.00-180.00   85
 23  ω     38.00 104.00   1.00    8.00    --  109.50-125.00  30.00   66
 24  ω     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       'ω 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/[σ²(Fo²)+(0.0536P)²+0.3761P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.500000 0.500000 0.01675(13) Uani 1 2 d S T P . .
O1 O 0.7541(2) 0.47417(12) 0.38747(10) 0.0191(2) Uani 1 1 d . . . . .
O2 O 0.0675(3) 0.72167(15) 0.02248(13) 0.0349(3) Uani 1 1 d . . . . .
H2 H 0.072(5) 0.705(3) -0.050(3) 0.045(8) Uiso 1 1 d . . . . .
O11 O 0.8751(2) 0.35611(13) 0.21962(11) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.3610(3) 0.27441(14) 0.36175(13) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.3026(3) 0.57864(16) 0.38773(13) 0.0187(3) Uani 1 1 d . . . . .
H2A H 0.169(5) 0.540(2) 0.384(2) 0.018(5) Uiso 1 1 d . . . . .
H2B H 0.309(5) 0.661(3) 0.433(2) 0.033(6) Uiso 1 1 d . . . . .
C10 C 0.1597(3) 0.17493(16) 0.34929(16) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.0186(3) 0.18428(18) 0.44767(17) 0.0231(3) Uani 1 1 d . . . . .
H11 H 0.063059 0.256889 0.518688 0.028 Uiso 1 1 calc R . . . .
C12 C -0.1836(3) 0.08607(19) 0.43793(19) 0.0278(4) Uani 1 1 d . . . . .
H12 H -0.276424 0.092687 0.502478 0.033 Uiso 1 1 calc R . . . .
C13 C -0.2524(3) -0.02495(19) 0.3311(2) 0.0299(4) Uani 1 1 d . . . . .
H13 H -0.390659 -0.090462 0.325856 0.036 Uiso 1 1 calc R . . . .
C14 C -0.1183(3) -0.03757(18) 0.23505(19) 0.0271(4) Uani 1 1 d . . . . .
H14 H -0.164661 -0.111710 0.165400 0.032 Uiso 1 1 calc R . . . .
C15 C 0.0919(3) 0.06289(17) 0.24193(16) 0.0214(3) Uani 1 1 d . . . . .
C16 C 0.2385(3) 0.05675(18) 0.14617(17) 0.0253(4) Uani 1 1 d . . . . .
H16 H 0.198169 -0.014387 0.073886 0.030 Uiso 1 1 calc R . . . .
C17 C 0.4404(3) 0.15648(18) 0.16090(16) 0.0240(4) Uani 1 1 d . . . . .
H17 H 0.539562 0.153808 0.099141 0.029 Uiso 1 1 calc R . . . .
C18 C 0.4954(3) 0.26321(16) 0.27110(15) 0.0182(3) Uani 1 1 d . . . . .
C19 C 0.7255(3) 0.37252(17) 0.29286(15) 0.0182(3) Uani 1 1 d . . . . .
C21 C 0.3601(3) 0.58718(18) 0.26492(15) 0.0216(3) Uani 1 1 d . . . . .
H21A H 0.350705 0.496588 0.211916 0.026 Uiso 1 1 calc R . . . .
H21B H 0.526476 0.636720 0.273835 0.026 Uiso 1 1 calc R . . . .
C22 C 0.1871(3) 0.65688(18) 0.20330(16) 0.0221(3) Uani 1 1 d . . . . .
H22A H 0.019958 0.610092 0.198044 0.027 Uiso 1 1 calc R . . . .
H22B H 0.202654 0.749095 0.254078 0.027 Uiso 1 1 calc R . . . .
C23 C 0.2398(4) 0.6588(2) 0.07456(16) 0.0272(4) Uani 1 1 d . . . . .
H23A H 0.404351 0.708538 0.078970 0.033 Uiso 1 1 calc R . . . .
H23B H 0.227139 0.567063 0.023198 0.033 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 . 2_666 ?
O1 Cu1 N1 74.77(5) . . ?
O1 Cu1 N1 105.23(5) 2_666 . ?
O1 Cu1 N1 105.23(5) . 2_666 ?
O1 Cu1 N1 74.77(5) 2_666 2_666 ?
O1 Cu1 N2 93.09(5) . . ?
O1 Cu1 N2 86.91(5) . 2_666 ?
O1 Cu1 N2 93.09(5) 2_666 2_666 ?
O1 Cu1 N2 86.91(5) 2_666 . ?
N1 Cu1 N1 180.0 2_666 . ?
N2 Cu1 N1 88.61(5) 2_666 . ?
N2 Cu1 N1 88.61(5) . 2_666 ?
N2 Cu1 N1 91.39(5) . . ?
N2 Cu1 N1 91.39(5) 2_666 2_666 ?
N2 Cu1 N2 180.0 . 2_666 ?
C19 O1 Cu1 122.37(10) . . ?
C10 N1 Cu1 133.61(11) . . ?
C18 N1 Cu1 107.04(10) . . ?
C18 N1 C10 118.18(15) . . ?
C21 N2 Cu1 123.86(11) . . ?
N1 C10 C11 118.49(16) . . ?
N1 C10 C15 121.86(15) . . ?
C11 C10 C15 119.64(16) . . ?
C12 C11 C10 119.80(17) . . ?
C11 C12 C13 120.71(17) . . ?
C14 C13 C12 120.86(17) . . ?
C13 C14 C15 119.86(18) . . ?
C10 C15 C14 119.12(16) . . ?
C16 C15 C10 117.91(16) . . ?
C16 C15 C14 122.97(17) . . ?
C17 C16 C15 119.35(16) . . ?
C16 C17 C18 118.89(16) . . ?
N1 C18 C17 123.79(15) . . ?
N1 C18 C19 116.05(14) . . ?
C17 C18 C19 120.14(15) . . ?
O1 C19 C18 117.75(14) . . ?
O11 C19 O1 123.84(15) . . ?
O11 C19 C18 118.40(15) . . ?
N2 C21 C22 112.47(14) . . ?
C23 C22 C21 112.00(15) . . ?
O2 C23 C22 108.52(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.0034(11) . ?
Cu1 O1 2.0034(11) 2_666 ?
Cu1 N1 2.4184(14) 2_666 ?
Cu1 N1 2.4185(14) . ?
Cu1 N2 2.0184(14) . ?
Cu1 N2 2.0184(14) 2_666 ?
O1 C19 1.272(2) . ?
O2 C23 1.418(2) . ?
O11 C19 1.234(2) . ?
N1 C10 1.369(2) . ?
N1 C18 1.320(2) . ?
N2 C21 1.474(2) . ?
C10 C11 1.416(2) . ?
C10 C15 1.419(2) . ?
C11 C12 1.370(3) . ?
C12 C13 1.410(3) . ?
C13 C14 1.368(3) . ?
C14 C15 1.422(2) . ?
C15 C16 1.414(3) . ?
C16 C17 1.368(3) . ?
C17 C18 1.408(2) . ?
C18 C19 1.526(2) . ?
C21 C22 1.524(2) . ?
C22 C23 1.514(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O11 0.79(3) 1.93(3) 2.7094(19) 169(3) 2_665 yes
