Cation- and Anion-Exchanges Induce Multiple Distinct Rearrangements within Metallosupramolecular Architectures.
Riddell, Imogen A.; Ronson, Tanya K.; Clegg, Jack K.; Wood, Christopher S.; Bilbeisi, Rana A.; Nitschke, Jonathan R.; Journal of the American Chemical Society 136 (2014) 9491–9498; doi:10.1021/ja504748g

data_4122064
_publ_section_title
;
 Cation- and Anion-Exchanges Induce Multiple Distinct Rearrangements
 within Metallosupramolecular Architectures.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9491
_journal_page_last               9498
_journal_paper_doi               10.1021/ja504748g
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
;
C144 H108 Fe4 N24, 4.375(As F6), 3.125(C S O3 F3), 0.5(C4 H10 O), 2(C H3 N)
;
_chemical_formula_sum            'C150 H119 As4.88 F38.62 Fe4 N26 O9.88 S3.12'
_chemical_formula_weight         3866.40
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.08(3)
_cell_angle_beta                 108.97(3)
_cell_angle_gamma                95.93(3)
_cell_formula_units_Z            2
_cell_length_a                   18.038(4)
_cell_length_b                   22.427(5)
_cell_length_c                   26.770(5)
_cell_measurement_reflns_used    272789
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     10171(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            236692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             3885
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
included as triflate anions
;
_refine_diff_density_max         3.034
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1627
_refine_ls_number_reflns         46573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.1402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3626
_refine_ls_wR_factor_ref         0.3926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22269
_reflns_number_total             46573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja504748g_si_006.cif
_cod_data_source_block           squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_radiation_source' tag replaced with
'_diffrn_radiation_source'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4122060--4122064.cif.
;
_cod_database_code               4122064
_shelxl_version_number           2013-4