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_4519013
_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         'C30 H38 Fe2, C2 F6 N O4 S2'
_chemical_formula_sum            'C32 H38 F6 Fe2 N O4 S2'
_chemical_formula_weight         790.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
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_cell_angle_beta                 90
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_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      28.1757
_cell_measurement_theta_min      2.2282
_cell_volume                     3601.1(3)
_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 0.998
_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'
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10151
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_diffrn_reflns_theta_max         27.48
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_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.988
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
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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^)+(0.1245P)^2^+5.8554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                1876
_reflns_number_total             2181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c03059_si_003.cif
_cod_data_source_block           npBifcTf2N_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_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4519013
_shelx_res_checksum              57997
_shelx_hkl_checksum              7331