A nitronyl nitroxide and its two 1D chain Cu‒Tb complexes: synthesis, structures, and magnetic properties
Yang, Meng; Liang, Xiaohong; Zhang, Yandie; Ouyang, Zhijian; Dong, Wen; RSC Advances 10 (2020) 8490–8496; doi:10.1039/D0RA00018C

data_7239995
_publ_section_title
;
 A nitronyl nitroxide and its two 1D chain Cu--Tb complexes: synthesis,
 structures, and magnetic properties
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              8490
_journal_page_last               8496
_journal_paper_doi               10.1039/D0RA00018C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety
'C82 H48 Cu2 F60 N10 O26 Tb2, C41 H24 Cu F30 N5 O13 Tb'
_chemical_formula_sum            'C123 H72 Cu3 F90 N15 O39 Tb3'
_chemical_formula_weight         4761.40
_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.cc247tgp
_audit_creation_date             2018-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.852(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.785(3)
_cell_length_b                   17.138(3)
_cell_length_c                   52.309(10)
_cell_measurement_reflns_used    14276
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     16720(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_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      113.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measurement_device_type  PILT
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.744
_diffrn_reflns_Laue_measured_fraction_max 0.702
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            217988
_diffrn_reflns_point_group_measured_fraction_full 0.744
_diffrn_reflns_point_group_measured_fraction_max 0.702
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.268
_diffrn_reflns_theta_min         6.078
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       cluster
_exptl_crystal_F_000             9276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2470
_refine_ls_number_reflns         25673
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.859
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0662P)^2^+145.5528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17846
_reflns_number_total             36573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00018c2.cif
_cod_data_source_block           1_CCDC2
_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 7239993--7239995.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239995
_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(F12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(F42) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F46) \\sim Ueq, Uanis(F50) \\sim Ueq, Uanis(F53) \\sim Ueq,
Uanis(F81) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C71(H71), C58(H58), C61(H61), C18(H18), C17(H17), C70(H70),
 C29(H29), C59(H59), C62(H62), C75(H75), C20(H20), C13(H13), C31(H31), C3(H3),
 C44(H44), C49(H49), C54(H54), C30(H30), C39(H39), C8(H8), C34(H34), C80(H80),
 C72(H72), C121(H121), C104(H104), C106(H106), C109(H109), C103(H103),
 C107(H107), C85(H85), C90(H90), C110(H110), C95(H95), C116(H116), C108(H108)
3.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C25(H25A,
 H25B,H25C), C112(H11A,H11B,H11C), C100(H10A,H10B,H10C), C113(H11D,H11E,H11F),
 C99(H99A,H99B,H99C)
;
_shelx_res_checksum              21921
_shelx_fab_checksum              7077
_olex2_submission_special_instructions 'No special instructions were received'