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_4519011
_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         'C10 H10 Fe, C2 F6 N O4 S2'
_chemical_formula_sum            'C12 H10 F6 Fe N O4 S2'
_chemical_formula_weight         466.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
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_cell_angle_gamma                90
_cell_formula_units_Z            16
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_cell_length_b                   14.3305(16)
_cell_length_c                   28.243(3)
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    100.(2)
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_cell_measurement_theta_min      2.3587
_cell_volume                     6679.5(13)
_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      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0245
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37336
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.44
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.68
_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    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.240
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_refine_diff_density_max         1.366
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_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.489(10)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         27933
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0544P)^2^+3.9003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1034
_reflns_number_gt                25460
_reflns_number_total             27933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c03059_si_006.cif
_cod_data_source_block           fcTf2N_100K
_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 
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_cod_database_code               4519011
_shelx_res_checksum              92304
_shelx_hkl_checksum              80860