Binuclear Rhenium(I) Complexes with Bridging [2.2]Paracyclophane-Diimine Ligands: Probing Electronic Coupling through π-π Interactions
P.J. Ball; Tanya Rarog Shtoyko; Jeanette A. Krause Bauer; Warren J. Oldham; William B. Connick; Inorganic Chemistry 43 (2004) 622–632; doi:10.1021/ic0348648

data_4310422
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       bill.connick@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. William B. Connick'
_publ_contact_author_phone       '513 556 0148'
_publ_section_title
;
 Binuclear Rhenium(I) Complexes with Bridging [2.2]Paracyclophane-Diimine
 Ligands: Probing Electronic Coupling through \p-\p Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              622
_journal_page_last               632
_journal_paper_doi               10.1021/ic0348648
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C42 H34 N2'
_chemical_formula_sum            'C42 H34 N2'
_chemical_formula_weight         566.71
_chemical_name_systematic
; 
4,16-bis(benzophenone-imine)-[2.2]paracyclophane 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.056(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6590(15)
_cell_length_b                   12.7292(14)
_cell_length_c                   8.8871(9)
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      1.18
_cell_volume                     1541.3(3)
_computing_cell_refinement       'Bruker SAINT v5.A06'
_computing_data_collection       'Bruker SMART v5.051'
_computing_data_reduction        'Bruker SAINT v5.A06'
_computing_molecular_graphics    'Bruker SHELXTL v5.03'
_computing_publication_material  'Bruker SHELXTL v5.03'
_computing_structure_refinement  'Bruker SHELXTL v5.03'
_computing_structure_solution    'Bruker SHELXTL v5.03'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 2K Platform CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14848
_diffrn_reflns_theta_full        21.95
_diffrn_reflns_theta_max         21.95
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0573P)^2^+0.2943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                2050
_reflns_number_total             3808
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic0348648si20030721_013701_3.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4310422