Influence of substituents on cation-anion contacts in imidazolium perrhenates.
Reich, Robert M.; Cokoja, Mirza; Markovits, Iulius I. E.; Münchmeyer, Christian J; Kaposi, Marlene; Pöthig, Alexander; Herrmann, Wolfgang A.; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8669–8677; doi:10.1039/c5dt00735f

data_7034698
_publ_section_title
;
 Influence of substituents on cation-anion contacts in imidazolium
 perrhenates.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8669
_journal_page_last               8677
_journal_paper_doi               10.1039/c5dt00735f
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C17 H17 N2, O4 Re'
_chemical_formula_sum            'C17 H17 N2 O4 Re'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2014-10-23 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                77.4846(14)
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_cell_volume                     850.22(5)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_computing_publication_material  'PLATON (Spek, 2008)'
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_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29374
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    7.169
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
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_refine_diff_density_max         1.373
_refine_diff_density_min         -1.405
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.6583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                3078
_reflns_number_total             3159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt00735f2.cif
_cod_data_source_block           Compound9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034690--7034700.cif.
;
_cod_database_code               7034698