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_7239993
_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         'C41 H25 Cu F30 N5 O13 Tb, C3 H7'
_chemical_formula_sum            'C44 H32 Cu F30 N5 O13 Tb'
_chemical_formula_weight         1631.23
_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
_audit_block_doi                 10.5517/ccdc.csd.cc247tdm
_audit_creation_date             2018-10-13
_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                83.29(3)
_cell_angle_beta                 87.52(3)
_cell_angle_gamma                71.40(3)
_cell_formula_units_Z            2
_cell_length_a                   12.654(3)
_cell_length_b                   13.533(3)
_cell_length_c                   18.382(4)
_cell_measurement_reflns_used    8243
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2962.9(13)
_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(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20244
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         1.597
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       elongated
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         11710
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0508
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10235
_reflns_number_total             14301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00018c2.cif
_cod_data_source_block           1
_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_database_code               7239993
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H15A,H15B,H15C} of C15, {H16A,H16B,H16C} of C16, {H13A,
  H13B,H13C} of C13, {H14A,H14B,H14C} of C14, All C(H,H) groups
 At 1.5 times of:
  {H42A,H42B,H42C} of C42
2. Uiso/Uaniso restraints and constraints
Uanis(F15) \\sim Ueq, Uanis(F13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C42) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C44(H44A,H44B), C43(H43A,H43B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C8(H8), C24(H24), C34(H34), C5(H5), C29(H29), C39(H39),
 C19(H19), C2(H2), C6(H6)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C42(H42A,H42B,H42C)
;
_shelx_res_checksum              80422
_olex2_submission_special_instructions 'No special instructions were received'