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_7034690
_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_absolute_configuration unk
_chemical_formula_moiety         'C11 H13 N2, O4 Re'
_chemical_formula_sum            'C11 H13 N2 O4 Re'
_chemical_formula_weight         423.44
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2014-10-23 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8129(1)
_cell_length_b                   11.4171(1)
_cell_length_c                   19.4879(3)
_cell_measurement_reflns_used    7128
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.4963
_cell_measurement_theta_min      2.7482
_cell_volume                     1293.34(3)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2013 (Sheldrick, 2013), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13584
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    9.403
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'W=1/[\S^2^(FO^2^)] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0319
_reflns_number_gt                3799
_reflns_number_total             3972
_reflns_threshold_expression     i>2\s(i)
_cod_data_source_file            c5dt00735f2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 7034690--7034700.cif.'
_cod_database_code               7034690