Strong intramolecular DyIII‒DyIII magnetic couplings up to 15.00 cm−1 in phenoxyl-bridged dinuclear 4f complexes
Zhang, Wei; Xu, Shao-Min; Zhu, Zhao-Xia; Ru, Jing; Zhang, Yi-Quan; Yao, Min-Xia; New Journal of Chemistry 44 (2020) 2083–2090; doi:10.1039/C9NJ05971G

data_7059180
_publ_section_title
;
 Strong intramolecular DyIII--DyIII magnetic couplings up to 15.00
 cm&#x2212;1 in phenoxyl-bridged dinuclear 4f complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2083
_journal_page_last               2090
_journal_paper_doi               10.1039/C9NJ05971G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C78 H62 Gd2 N4 O14, 2[H2O]'
_chemical_formula_sum            'C78 H66 Gd2 N4 O16'
_chemical_formula_weight         1629.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-11 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.4190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8070(7)
_cell_length_b                   22.4931(10)
_cell_length_c                   17.8019(8)
_cell_measurement_reflns_used    8167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      3.12
_cell_volume                     7109.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31699
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0481P)^2^+36.4768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4809
_reflns_number_total             6518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05971g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059180--7059182.cif.

 Adding full bibliography for 7059180--7059182.cif.
;
_cod_database_code               7059180
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.688
_shelx_estimated_absorpt_t_min   0.635
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C10, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O8B) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(O8A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: O8A(0.5) H8AA(0.5) H8AB(0.5) O8B(0.5) H8BA(0.5) H8BB(0.5)
5.a Riding coordinates:
 O5(H5), O7(H7), O8A(H8AA,H8AB), O8B(H8BA,H8BB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5A), C8(H8), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C35(H35), C47(H47)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_shelx_res_checksum              57093
_olex2_submission_special_instructions 'No special instructions were received'