An organometallic complex revealing an unexpected, reversible, temperature induced SC‒SC transformation
Taylor, Rupert G. D.; Yeo, Benjamin R.; Hallett, Andrew J.; Kariuki, Benson M.; Pope, Simon J. A.; CrystEngComm 16 (2014) 4641–; doi:10.1039/c4ce00070f

data_7215257
_publ_section_title
;
 An organometallic complex revealing an unexpected, reversible,
 temperature induced SC--SC transformation
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4641
_journal_paper_doi               10.1039/c4ce00070f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C25 H17 I N4 O4 Re, C F3 O3 S'
_chemical_formula_sum            'C26 H17 F3 I N4 O7 Re S'
_chemical_formula_weight         899.60
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.112(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5630(8)
_cell_length_b                   20.396(2)
_cell_length_c                   16.2270(18)
_cell_measurement_reflns_used    4080
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.517
_cell_volume                     2826.8(5)
_computing_cell_refinement       DENZO/SCALEPACK
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 ((Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10313
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.537
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.506
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_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0782P)^2^+22.4584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4080
_reflns_number_total             5903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00070f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7215250--7215263.cif.'
_cod_database_code               7215257
_shelx_estimated_absorpt_t_min   0.221
_shelx_estimated_absorpt_t_max   0.809
_shelxl_version_number           2013-4
_shelx_res_checksum              61930