Modulating the magnetization dynamics in Ln-Cu-Rad hetero-tri-spin complexes through <i>cis</i>/<i>trans</i> coordination of nitronyl nitroxide radicals around the metal center.
Lu, Jiao; Jing, Pei; Jin, Chaoyi; Xie, Junfang; Li, Licun; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3280–3288; doi:10.1039/d1dt00090j

data_7706575
_publ_section_title
;
 Modulating the magnetization dynamics in Ln-Cu-Rad hetero-tri-spin
 complexes through <i>cis</i>/<i>trans</i> coordination of nitronyl
 nitroxide radicals around the metal center.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3280
_journal_page_last               3288
_journal_paper_doi               10.1039/d1dt00090j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C69 H45 Cu2 F42 Gd N8 O18'
_chemical_formula_sum            'C69 H45 Cu2 F42 Gd N8 O18'
_chemical_formula_weight         2356.46
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26ybr8
_audit_creation_date             2019-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.10(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.190(3)
_cell_length_b                   25.640(5)
_cell_length_c                   26.876(5)
_cell_measurement_reflns_used    15994
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.7791
_cell_measurement_theta_min      1.1140
_cell_volume                     9484(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            88470
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.114
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.799
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         16705
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1526P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12958
_reflns_number_total             16705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00090j2.cif
_cod_data_source_block           122
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706571--7706575.cif.
;
_cod_database_code               7706575
_shelx_shelxl_version_number     2014/7
_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
2. Uiso/Uaniso restraints and constraints
Uanis(F28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C28(H28), C6(H6), C5(H5), C8(H8), C36(H36), C22(H22),
 C23(H23), C9(H9), C25(H25), C11(H11), C46(H46), C61(H61), C10(H10), C66(H66),
 C41(H41), C27(H27), C56(H56), C51(H51), C26(H26)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C31(H31A,H31B,H31C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C)
;
_shelx_res_checksum              61636
_shelx_hkl_checksum              79717
_shelx_fab_checksum              83137
_olex2_submission_special_instructions 'No special instructions were received'