Field-induced single molecule magnet behavior of a dinuclear cobalt(II) complex: a combined experimental and theoretical study.
Banerjee, Abhisek; Banerjee, Snehasis; Gómez García, Carlos J; Benmansour, Samia; Chattopadhyay, Shouvik; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16778–16790; doi:10.1039/d0dt02158j

data_7705896
_publ_section_title
;
 Field-induced single molecule magnet behavior of a dinuclear cobalt(II)
 complex: a combined experimental and theoretical study.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16778
_journal_page_last               16790
_journal_paper_doi               10.1039/d0dt02158j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C31 H38 Co2 N4 O9 S2'
_chemical_formula_sum            'C31 H38 Co2 N4 O9 S2'
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_space_group_crystal_system      triclinic
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;
2020-09-27 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                82.785(3)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
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_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.851
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
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_exptl_crystal_description       BLOCK
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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^)+(0.0852P)^2^+0.6103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6208
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02158j2.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 
;
_cod_database_code               7705896
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54776