Two types of Ln<sub>2</sub>Cu<sub>2</sub> hydroxo-trimethylacetate complexes with 0D and 1D motifs: synthetic features, structural differences, and slow magnetic relaxation.
Bovkunova, Anna A.; Bazhina, Evgeniya S.; Evstifeev, Igor S.; Nelyubina, Yulia V.; Shmelev, Maxim A.; Babeshkin, Konstantin A.; Efimov, Nikolay N.; Kiskin, Mikhail A.; Eremenko, Igor L.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12275–12286; doi:10.1039/d1dt01161h

data_7707993
_publ_section_title
;
 Two types of Ln<sub>2</sub>Cu<sub>2</sub> hydroxo-trimethylacetate
 complexes with 0D and 1D motifs: synthetic features, structural
 differences, and slow magnetic relaxation.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12275
_journal_page_last               12286
_journal_paper_doi               10.1039/d1dt01161h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C40 H82 Cu2 Gd2 O22, 4(C2 H6 O)'
_chemical_formula_sum            'C48 H106 Cu2 Gd2 O26'
_chemical_formula_weight         1540.90
_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             2021-05-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                112.7460(10)
_cell_angle_beta                 108.3840(10)
_cell_angle_gamma                102.3690(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2553(6)
_cell_length_b                   12.5148(6)
_cell_length_c                   13.7686(7)
_cell_measurement_reflns_used    6529
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.62
_cell_volume                     1706.34(15)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16433
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.788
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0710 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.6463.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0654P)^2^+0.3092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5848
_reflns_number_total             6690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01161h2.cif
_cod_data_source_block           1Gd
_cod_depositor_comments
'Adding full bibliography for 7707992--7707995.cif.'
_cod_original_cell_volume        1706.33(15)
_cod_database_code               7707993
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.781
_shelx_estimated_absorpt_t_min   0.509
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2S-C4S'
 2.4 with sigma of 0.02
 O2S-C3S' \\sim O2S-C3S
 with sigma of 0.02
 C4S-C3S \\sim C4S'-C3S'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3S') = Uanis(C3S)
Uanis(C4S) = Uanis(C4S')
4. Others
 Sof(C3S')=Sof(H3SC)=Sof(H3SD)=Sof(C4S')=Sof(H4SD)=Sof(H4SE)=Sof(H4SF)=1-FVAR(1)
 Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=FVAR(1)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O9(H9), O2S(H2S), O1S(H1S)
5.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C3S'(H3SC,H3SD), C1S(H1SA,H1SB)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C4S(H4SA,H4SB,H4SC), C4S'(H4SD,H4SE,H4SF), C2S(H2SA,H2SB,H2SC)
;
_shelx_res_checksum              42792
_shelx_hkl_checksum              73573
_olex2_submission_special_instructions 'No special instructions were received'