Anion-Ordering Phase Transitions in Biferrocenium and Ferrocenium Salts with the Bis(trifluoromethanesulfonyl)amide Anion.
Kimata, Hironori; Inagaki, Takashi; Mochida, Tomoyuki; ACS omega 6 (2021) 21139–21146; doi:10.1021/acsomega.1c03059

data_4519010
_publ_section_title
;
 Anion-Ordering Phase Transitions in Biferrocenium and Ferrocenium Salts
 with the Bis(trifluoromethanesulfonyl)amide Anion.
;
_journal_issue                   32
_journal_name_full               'ACS omega'
_journal_page_first              21139
_journal_page_last               21146
_journal_paper_doi               10.1021/acsomega.1c03059
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C2 F6 N O4 S2, C20 H18 Fe2'
_chemical_formula_sum            'C22 H18 F6 Fe2 N O4 S2'
_chemical_formula_weight         650.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
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_cell_measurement_theta_min      2.3603
_cell_volume                     1234.0(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.(2)
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0225
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5810
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_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.57
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.530
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     48
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_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+2.5369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                2164
_reflns_number_total             2437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c03059_si_005.cif
_cod_data_source_block           BifcTf2N_273K
_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/current/ACS/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               4519010
_shelx_res_checksum              98514
_shelx_hkl_checksum              95037