#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:47:08 +0300 (Thu, 05 May 2022) $
#$Revision: 275032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061343.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_7061343
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         'C28 H32 Cu2 N4 O6'
_chemical_formula_sum            'C28 H32 Cu2 N4 O6'
_chemical_formula_weight         647.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 98.162(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3120(4)
_cell_length_b                   20.7381(11)
_cell_length_c                   8.8408(4)
_cell_measurement_reflns_used    2501
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.9900
_cell_measurement_theta_min      3.5040
_cell_volume                     1327.01(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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 0.874
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  60.00   1.00   65.00    --   14.05 -19.00  90.00   91
  2  ω    -37.00  37.00   1.00   65.00    --   14.05 -19.00   0.00   74
  3  ω   -103.00 -78.00   1.00   65.00    --  -14.36 178.00  60.00   25
;
_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      0.0596485000
_diffrn_orient_matrix_UB_12      -0.0250945000
_diffrn_orient_matrix_UB_13      -0.0171755000
_diffrn_orient_matrix_UB_21      0.0776505000
_diffrn_orient_matrix_UB_22      0.0184845000
_diffrn_orient_matrix_UB_23      0.0318776000
_diffrn_orient_matrix_UB_31      -0.0044842000
_diffrn_orient_matrix_UB_32      -0.0140685000
_diffrn_orient_matrix_UB_33      0.0725091000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6747
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.218
_diffrn_reflns_theta_min         2.526
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       needle
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0445
_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)+(0.0541P)²+1.1979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2621
_reflns_number_total             3448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           anti-4d
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_database_code               7061343
_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   0.952
_shelx_estimated_absorpt_t_min   0.789
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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. Restrained distances
 N2-H2
 0.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.763
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.32277(5) 0.46435(2) 0.49165(4) 0.01896(13) Uani 1 1 d . . . . .
O1 O 0.1410(3) 0.45272(10) 0.6327(2) 0.0213(5) Uani 1 1 d . . . . .
O2 O 0.5024(3) 0.48879(11) 0.3621(2) 0.0224(5) Uani 1 1 d . . . . .
O11 O -0.0167(4) 0.38428(13) 0.7572(3) 0.0360(6) Uani 1 1 d . . . . .
N1 N 0.3390(3) 0.35620(12) 0.5386(3) 0.0165(5) Uani 1 1 d . . . . .
N2 N 0.1444(4) 0.45879(13) 0.2927(3) 0.0193(5) Uani 1 1 d D . . . .
H2 H 0.088(5) 0.4957(12) 0.286(4) 0.028(10) Uiso 1 1 d D . . . .
C10 C 0.4343(4) 0.30781(14) 0.4793(3) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.5943(4) 0.32342(16) 0.4146(4) 0.0234(7) Uani 1 1 d . . . . .
H11 H 0.633138 0.366043 0.411467 0.028 Uiso 1 1 calc R . . . .
C12 C 0.6919(5) 0.27533(17) 0.3565(4) 0.0276(7) Uani 1 1 d . . . . .
H12 H 0.797445 0.285821 0.314269 0.033 Uiso 1 1 calc R . . . .
C13 C 0.6371(5) 0.21093(17) 0.3591(4) 0.0272(7) Uani 1 1 d . . . . .
H13 H 0.706824 0.179103 0.320064 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4815(5) 0.19461(16) 0.4187(3) 0.0248(7) Uani 1 1 d . . . . .
H14 H 0.444404 0.151714 0.418418 0.030 Uiso 1 1 calc R . . . .
C15 C 0.3759(4) 0.24242(15) 0.4811(3) 0.0187(6) Uani 1 1 d . . . . .
C16 C 0.2137(5) 0.22908(16) 0.5452(4) 0.0262(7) Uani 1 1 d . . . . .
H16 H 0.167190 0.187310 0.543906 0.031 Uiso 1 1 calc R . . . .
C17 C 0.1258(4) 0.27787(16) 0.6091(4) 0.0241(7) Uani 1 1 d . . . . .
H17 H 0.021804 0.269406 0.655371 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1937(4) 0.34078(15) 0.6044(3) 0.0182(6) Uani 1 1 d . . . . .
C19 C 0.0965(4) 0.39652(16) 0.6710(3) 0.0203(6) Uani 1 1 d . . . . .
C21 C 0.2634(5) 0.45967(17) 0.1695(4) 0.0255(7) Uani 1 1 d . . . . .
H21A H 0.191870 0.472795 0.073612 0.031 Uiso 1 1 calc R . . . .
H21B H 0.313231 0.417007 0.156461 0.031 Uiso 1 1 calc R . . . .
C22 C 0.4186(5) 0.50707(17) 0.2158(3) 0.0250(7) Uani 1 1 d . . . . .
H22A H 0.507430 0.505572 0.144114 0.030 Uiso 1 1 calc R . . . .
H22B H 0.370433 0.550599 0.217612 0.030 Uiso 1 1 calc R . . . .
C23 C 0.0052(4) 0.40753(16) 0.2756(3) 0.0227(7) Uani 1 1 d . . . . .
H23A H -0.059180 0.407940 0.364293 0.027 Uiso 1 1 calc R . . . .
H23B H 0.067518 0.366299 0.274031 0.027 Uiso 1 1 calc R . . . .
C24 C -0.1355(5) 0.41295(19) 0.1337(4) 0.0302(8) Uani 1 1 d . . . . .
H24A H -0.074832 0.408347 0.044830 0.045 Uiso 1 1 calc GR . . . .
H24B H -0.194589 0.454337 0.131725 0.045 Uiso 1 1 calc GR . . . .
H24C H -0.226495 0.379615 0.134183 0.045 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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 Cu1 134.01(7) . 3_666 ?
O1 Cu1 N1 77.64(9) . . ?
O1 Cu1 N2 97.66(10) . . ?
O2 Cu1 Cu1 40.15(6) . 3_666 ?
O2 Cu1 Cu1 39.77(6) 3_666 3_666 ?
O2 Cu1 O1 94.55(9) 3_666 . ?
O2 Cu1 O1 171.64(9) . . ?
O2 Cu1 O2 79.91(9) . 3_666 ?
O2 Cu1 N1 110.98(10) 3_666 . ?
O2 Cu1 N1 110.13(9) . . ?
O2 Cu1 N2 84.76(10) . . ?
O2 Cu1 N2 151.84(10) 3_666 . ?
N1 Cu1 Cu1 117.26(6) . 3_666 ?
N2 Cu1 Cu1 121.20(8) . 3_666 ?
N2 Cu1 N1 96.42(10) . . ?
C19 O1 Cu1 120.35(19) . . ?
Cu1 O2 Cu1 100.09(9) . 3_666 ?
C22 O2 Cu1 129.6(2) . 3_666 ?
C22 O2 Cu1 111.93(19) . . ?
C10 N1 Cu1 131.88(19) . . ?
C18 N1 Cu1 107.08(19) . . ?
C18 N1 C10 118.5(3) . . ?
C21 N2 Cu1 105.18(19) . . ?
C23 N2 Cu1 118.7(2) . . ?
C23 N2 C21 113.8(2) . . ?
N1 C10 C11 119.0(3) . . ?
N1 C10 C15 121.6(3) . . ?
C11 C10 C15 119.4(3) . . ?
C12 C11 C10 119.4(3) . . ?
C11 C12 C13 121.7(3) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 C15 120.6(3) . . ?
C14 C15 C10 118.8(3) . . ?
C16 C15 C10 117.5(3) . . ?
C16 C15 C14 123.7(3) . . ?
C17 C16 C15 119.5(3) . . ?
C16 C17 C18 119.3(3) . . ?
N1 C18 C17 123.4(3) . . ?
N1 C18 C19 115.9(3) . . ?
C17 C18 C19 120.7(3) . . ?
O1 C19 C18 116.3(2) . . ?
O11 C19 O1 125.2(3) . . ?
O11 C19 C18 118.5(3) . . ?
N2 C21 C22 107.7(3) . . ?
O2 C22 C21 106.6(3) . . ?
N2 C23 C24 114.4(3) . . ?
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 Cu1 2.9694(7) 3_666 ?
Cu1 O1 1.962(2) . ?
Cu1 O2 1.945(2) 3_666 ?
Cu1 O2 1.929(2) . ?
Cu1 N1 2.281(2) . ?
Cu1 N2 2.039(3) . ?
O1 C19 1.269(4) . ?
O2 C22 1.402(4) . ?
O11 C19 1.229(4) . ?
N1 C10 1.368(4) . ?
N1 C18 1.321(4) . ?
N2 C21 1.487(4) . ?
N2 C23 1.465(4) . ?
C10 C11 1.411(4) . ?
C10 C15 1.423(4) . ?
C11 C12 1.368(4) . ?
C12 C13 1.395(5) . ?
C13 C14 1.362(5) . ?
C14 C15 1.416(4) . ?
C15 C16 1.412(4) . ?
C16 C17 1.363(5) . ?
C17 C18 1.399(4) . ?
C18 C19 1.519(4) . ?
C21 C22 1.513(5) . ?
C23 C24 1.509(5) . ?
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
N2 H2 O1 0.869(18) 2.19(3) 2.924(3) 142(3) 3_566 yes
