Dynamic versus Static Character of the Magnetic Jahn-Teller Effect: Magnetostructural Studies of [Fe<sub>3</sub>O(O<sub>2</sub>CPh)<sub>6</sub>(py)<sub>3</sub>]ClO<sub>4</sub>·py.
Georgopoulou, Anastasia N.; Margiolaki, Irene; Psycharis, Vassilis; Boudalis, Athanassios K.; Inorganic chemistry 56 (2017) 762–772; doi:10.1021/acs.inorgchem.6b01912

data_4349122
_publ_section_title
;
 Dynamic versus Static Character of the Magnetic Jahn-Teller Effect:
 Magnetostructural Studies of
 [Fe<sub>3</sub>O(O<sub>2</sub>CPh)<sub>6</sub>(py)<sub>3</sub>]ClO<sub>4</sub>&#x00B7;py.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              762
_journal_page_last               772
_journal_paper_doi               10.1021/acs.inorgchem.6b01912
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C62 H50 Cl Fe3 N4 O17'
_chemical_formula_weight         1326.06
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.36800(10)
_cell_length_b                   13.36800(10)
_cell_length_c                   19.0237(2)
_cell_measurement_reflns_used    15428
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.2377
_cell_measurement_theta_min      1.7324
_cell_volume                     2944.14(4)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'KM6 SNBL, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51699
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.991
_diffrn_reflns_theta_min         3.002
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.34.32a (release 01-07-2010 CrysAlis171 .NET)
(compiled Jul  1 2010,18:57:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.9427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2900
_reflns_number_total             3038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01912_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2944.14(5)
_cod_database_code               4349122
_shelxl_version_number           2014/6
_shelx_res_checksum              41304
_shelx_hkl_checksum              68694