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_7215253
_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 Br N4 O4 Re, C F3 O3 S'
_chemical_formula_sum            'C26 H17 Br F3 N4 O7 Re S'
_chemical_formula_weight         852.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.4610(3)
_cell_length_b                   8.99680(10)
_cell_length_c                   31.6923(4)
_cell_measurement_reflns_used    11854
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.70
_cell_volume                     5654.07(13)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            25612
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    5.858
_exptl_absorpt_correction_T_max  0.5399
_exptl_absorpt_correction_T_min  0.3589
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+17.2364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                11854
_reflns_number_total             13407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00070f2.cif
_cod_data_source_block           bmk1102c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215250--7215263.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7215253