Reversible on-off switching of both spin crossover and single-molecule magnet behaviours <i>via</i> a crystal-to-crystal transformation.
Shao, Dong; Shi, Le; Yin, Lei; Wang, Bao-Lin; Wang, Zhen-Xing; Zhang, Yi-Quan; Wang, Xin-Yi; Chemical science 9 (2018) 7986–7991; doi:10.1039/c8sc02774a

data_1549843
_publ_section_title
;
 Reversible on-off switching of both spin crossover and single-molecule
 magnet behaviours <i>via</i> a crystal-to-crystal transformation.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              7986
_journal_page_last               7991
_journal_paper_doi               10.1039/c8sc02774a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C69 H59 Br2 Co N9 O9 S2'
_chemical_formula_weight         1441.12
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-06-22 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Dark-red
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_exptl_crystal_description       BLOCK
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.099(14)
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_refine_ls_R_factor_all          0.0778
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.7629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                6882
_reflns_number_total             9175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02774a2.cif
_cod_data_source_block           1-300K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549842--1549847.cif.
;
_cod_original_cell_volume        1626(3)
_cod_database_code               1549843
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.529
_shelx_estimated_absorpt_t_max   0.829
_shelx_res_checksum              91859