#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:41:32 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715717.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_7715717
loop_
_publ_author_name
'Zabala-Lekuona, Andoni'
'Lopez de Pariza, Xabier'
'Díaz-Ortega, Ismael F'
'Cepeda, Javier'
'Nojiri, Hiroyuki'
'Gritsan, Nina P.'
'Dmitriev, Alexey A.'
'López-Ortega, Alberto'
'Rodríguez-Diéguez, Antonio'
'Seco, José M'
'Colacio, Enrique'
_publ_section_title
;
 From field-induced to zero-field SMMs associated with open/closed
 structures of bis(ZnDy) tetranuclear complexes: a combined magnetic,
 theoretical and optical study.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7971
_journal_page_last               7984
_journal_paper_doi               10.1039/d4dt00148f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C46 H64 N4 O8'
_chemical_formula_sum            'C46 H64 N4 O8'
_chemical_formula_weight         801.01
_chemical_name_systematic        H4L
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                91.3198(17)
_cell_angle_beta                 103.0343(16)
_cell_angle_gamma                100.5413(18)
_cell_formula_units_Z            1
_cell_length_a                   7.7203(4)
_cell_length_b                   11.3727(5)
_cell_length_c                   12.6080(6)
_cell_measurement_reflns_used    27782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.757
_cell_measurement_theta_min      2.385
_cell_volume                     1057.88(9)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.757
_diffrn_reflns_theta_min         2.385
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.000
_exptl_transmission_factor_min   0.000
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0527P)²+0.8027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4032
_reflns_number_total             5476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00148f2.cif
_cod_data_source_block           H4L
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715717--7715720.cif.
;
_cod_database_code               7715717
_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.
;
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
C1 C 0.5492(2) 0.28647(15) 0.24208(13) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.4933(2) 0.26044(15) 0.33935(13) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.4381(2) 0.14156(16) 0.36052(14) 0.0152(3) Uani 1 1 d . . . . .
H12 H 0.398562 0.124592 0.423900 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4411(2) 0.04744(15) 0.28854(14) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.4996(2) 0.07468(15) 0.19402(14) 0.0156(3) Uani 1 1 d . . . . .
H15 H 0.504633 0.012601 0.146159 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5512(2) 0.19315(15) 0.16920(13) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.6040(2) 0.22151(15) 0.06268(13) 0.0152(3) Uani 1 1 d . . . . .
H23A H 0.621452 0.148602 0.028584 0.018 Uiso 1 1 calc R U . . .
H23B H 0.505436 0.249202 0.014021 0.018 Uiso 1 1 calc R U . . .
C8 C 1.0758(2) 0.73152(14) -0.14349(13) 0.0130(3) Uani 1 1 d . . . . .
H18A H 1.104882 0.752870 -0.212344 0.016 Uiso 1 1 calc R U . . .
H18B H 1.063026 0.804208 -0.106697 0.016 Uiso 1 1 calc R U . . .
C9 C 0.8933(2) 0.64437(14) -0.16756(13) 0.0129(3) Uani 1 1 d . . . . .
H22A H 0.844020 0.644155 -0.103240 0.015 Uiso 1 1 calc R U . . .
H22B H 0.810289 0.673733 -0.225957 0.015 Uiso 1 1 calc R U . . .
C10 C 0.9520(2) 0.51192(15) -0.30502(13) 0.0129(3) Uani 1 1 d . . . . .
H21A H 1.053765 0.575859 -0.305797 0.015 Uiso 1 1 calc R U . . .
H21B H 0.851220 0.522229 -0.363469 0.015 Uiso 1 1 calc R U . . .
C11 C 1.0029(2) 0.39221(15) -0.32438(13) 0.0124(3) Uani 1 1 d . . . . .
C12 C 0.9483(2) 0.33156(15) -0.42727(13) 0.0147(3) Uani 1 1 d . . . . .
H1A H 0.875516 0.363893 -0.483737 0.018 Uiso 1 1 calc R U . . .
C13 C 1.0000(2) 0.22373(16) -0.44766(14) 0.0176(4) Uani 1 1 d . . . . .
C14 C 1.1058(2) 0.17555(16) -0.36141(14) 0.0175(4) Uani 1 1 d . . . . .
H24 H 1.141530 0.103622 -0.373548 0.021 Uiso 1 1 calc R U . . .
C15 C 1.1585(2) 0.23280(15) -0.25802(14) 0.0147(3) Uani 1 1 d . . . . .
C16 C 1.1093(2) 0.34206(15) -0.23851(13) 0.0125(3) Uani 1 1 d . . . . .
C17 C 0.4435(3) 0.33545(17) 0.50571(15) 0.0238(4) Uani 1 1 d . . . . .
H26A H 0.321571 0.290608 0.490208 0.036 Uiso 1 1 calc R U . . .
H26B H 0.449687 0.410152 0.544745 0.036 Uiso 1 1 calc R U . . .
H26C H 0.523172 0.290217 0.549344 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1562(3) 0.1175(2) -0.10678(18) 0.0321(5) Uani 1 1 d . . . . .
H28A H 1.099509 0.171914 -0.073466 0.048 Uiso 1 1 calc R U . . .
H28B H 1.232778 0.081770 -0.051046 0.048 Uiso 1 1 calc R U . . .
H28C H 1.064772 0.055847 -0.150772 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8059(2) 0.34309(15) -0.03102(13) 0.0131(3) Uani 1 1 d . . . . .
H16A H 0.801378 0.269129 -0.072336 0.016 Uiso 1 1 calc R U . . .
H16B H 0.927593 0.389969 -0.020195 0.016 Uiso 1 1 calc R U . . .
C20 C 0.6735(2) 0.41252(15) -0.09842(13) 0.0136(3) Uani 1 1 d . . . . .
H3A1 H 0.676577 0.486722 -0.057908 0.016 Uiso 1 1 calc R U . . .
H3A2 H 0.551540 0.365563 -0.111601 0.016 Uiso 1 1 calc R U . . .
C21 C 0.7214(2) 0.44075(15) -0.20746(13) 0.0119(3) Uani 1 1 d . . . . .
H14A H 0.719230 0.365902 -0.246651 0.014 Uiso 1 1 calc R U . . .
H14B H 0.628365 0.478439 -0.250467 0.014 Uiso 1 1 calc R U . . .
C22 C 0.3833(3) -0.08116(16) 0.31340(16) 0.0238(4) Uani 1 1 d . . . . .
H29A H 0.393621 -0.085480 0.390468 0.036 Uiso 1 1 calc R U . . .
H29B H 0.459722 -0.129359 0.290349 0.036 Uiso 1 1 calc R U . . .
H29C H 0.259740 -0.110372 0.275180 0.036 Uiso 1 1 calc R U . . .
C23 C 0.9399(3) 0.15990(19) -0.55969(16) 0.0320(5) Uani 1 1 d . . . . .
H27A H 1.039845 0.131051 -0.577629 0.048 Uiso 1 1 calc R U . . .
H27B H 0.898907 0.214484 -0.612285 0.048 Uiso 1 1 calc R U . . .
H27C H 0.842804 0.093499 -0.560518 0.048 Uiso 1 1 calc R U . . .
N1 N 0.77124(18) 0.31361(12) 0.07640(11) 0.0116(3) Uani 1 1 d . . . . .
N2 N 0.90065(19) 0.52008(12) -0.19892(11) 0.0111(3) Uani 1 1 d . . . . .
O1 O 0.59821(17) 0.40424(10) 0.22331(10) 0.0173(3) Uani 1 1 d . . . . .
H3 H 0.627038 0.409086 0.164592 0.026 Uiso 1 1 calc R U . . .
O2 O 0.49742(17) 0.35838(11) 0.40562(10) 0.0174(3) Uani 1 1 d . . . . .
O3 O 1.16628(16) 0.39720(11) -0.13605(9) 0.0149(3) Uani 1 1 d . . . . .
H4 H 1.128739 0.460074 -0.135162 0.022 Uiso 1 1 calc R U . . .
O4 O 1.26242(17) 0.18108(11) -0.17362(10) 0.0187(3) Uani 1 1 d . . . . .
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'
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 C1 C6 122.71(14) . . ?
O1 C1 C2 117.59(14) . . ?
C6 C1 C2 119.70(15) . . ?
O2 C2 C3 125.45(15) . . ?
O2 C2 C1 115.08(15) . . ?
C3 C2 C1 119.46(15) . . ?
C2 C3 C4 121.28(15) . . ?
C5 C4 C3 118.48(16) . . ?
C5 C4 C22 120.87(16) . . ?
C3 C4 C22 120.65(16) . . ?
C4 C5 C6 121.52(16) . . ?
C1 C6 C5 119.53(15) . . ?
C1 C6 C7 119.54(15) . . ?
C5 C6 C7 120.91(15) . . ?
N1 C7 C6 113.24(13) . . ?
N1 C8 C9 115.38(13) 2_765 . ?
N2 C9 C8 114.80(13) . . ?
N2 C10 C11 111.19(13) . . ?
C12 C11 C16 119.20(15) . . ?
C12 C11 C10 120.86(15) . . ?
C16 C11 C10 119.94(14) . . ?
C13 C12 C11 121.64(16) . . ?
C12 C13 C14 118.26(15) . . ?
C12 C13 C23 120.75(17) . . ?
C14 C13 C23 120.98(16) . . ?
C15 C14 C13 121.17(16) . . ?
C14 C15 O4 119.47(15) . . ?
C14 C15 C16 120.33(16) . . ?
O4 C15 C16 120.19(15) . . ?
O3 C16 C15 118.84(15) . . ?
O3 C16 C11 121.78(14) . . ?
C15 C16 C11 119.37(14) . . ?
N1 C19 C20 114.64(13) . . ?
C19 C20 C21 111.02(13) . . ?
N2 C21 C20 114.94(13) . . ?
C8 N1 C19 110.57(13) 2_765 . ?
C8 N1 C7 109.25(13) 2_765 . ?
C19 N1 C7 110.05(12) . . ?
C9 N2 C10 111.30(13) . . ?
C9 N2 C21 110.19(12) . . ?
C10 N2 C21 108.90(12) . . ?
C2 O2 C17 116.68(13) . . ?
C15 O4 C18 112.42(14) . . ?
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
C1 O1 1.365(2) . ?
C1 C6 1.392(2) . ?
C1 C2 1.410(2) . ?
C2 O2 1.368(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.389(2) . ?
C4 C22 1.511(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.514(2) . ?
C7 N1 1.480(2) . ?
C8 N1 1.472(2) 2_765 ?
C8 C9 1.530(2) . ?
C9 N2 1.474(2) . ?
C10 N2 1.484(2) . ?
C10 C11 1.514(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.404(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.393(3) . ?
C13 C23 1.507(2) . ?
C14 C15 1.383(2) . ?
C15 O4 1.392(2) . ?
C15 C16 1.396(2) . ?
C16 O3 1.3642(19) . ?
C17 O2 1.430(2) . ?
C18 O4 1.424(2) . ?
C19 N1 1.473(2) . ?
C19 C20 1.525(2) . ?
C20 C21 1.528(2) . ?
C21 N2 1.488(2) . ?
