Slow magnetic relaxation in Co<sup>II</sup>-Ln<sup>III</sup> heterodinuclear complexes achieved through a functionalized nitronyl nitroxide biradical.
Xi, Lu; Sun, Juan; Wang, Kang; Lu, Jiao; Jing, Pei; Li, Licun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1089–1096; doi:10.1039/c9dt04036f

data_7702955
_publ_section_title
;
 Slow magnetic relaxation in Co<sup>II</sup>-Ln<sup>III</sup>
 heterodinuclear complexes achieved through a functionalized nitronyl
 nitroxide biradical.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1089
_journal_page_last               1096
_journal_paper_doi               10.1039/c9dt04036f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C53 H38 Co F30 N7 O14 Y, C H2 Cl2'
_chemical_formula_sum            'C54 H40 Cl2 Co F30 N7 O14 Y'
_chemical_formula_weight         1799.67
_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
_atom_sites_solution_primary     direct
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2019-10-15 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                91.97(3)
_cell_angle_beta                 103.85(3)
_cell_angle_gamma                105.47(3)
_cell_formula_units_Z            2
_cell_length_a                   12.187(2)
_cell_length_b                   13.349(3)
_cell_length_c                   23.253(5)
_cell_measurement_reflns_used    6803
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9384
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_cell_volume                     3520.3(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'Bruker SHELXTL'
_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(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.592
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  1.0000
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block-like
_exptl_crystal_F_000             1790
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.359
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         12403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0685
_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^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9019
_reflns_number_total             12403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04036f2.cif
_cod_data_source_block           yco
_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 7702955--7702959.cif.
;
_cod_original_cell_volume        3520.3(14)
_cod_database_code               7702955
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C33(H33), C15(H15), C35(H35), C46(H46), C41(H41), C43(H43),
 C36(H36), C42(H42), C37(H37), C40(H40), C51(H51), C20(H20), C10(H10)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C4(H4A,H4B,H4C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C),
 C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              22042
_olex2_submission_special_instructions 'No special instructions were received'