Isomer Formation and Other Issues in the Substitution Reactions of Oxorhenium(V) Complexes of 2,2'-Bipyridine and Related Ligands
James H. Espenson; Xiaopeng Shan; David W. Lahti; Timothy M. Rockey; Basudeb Saha; Arkady Ellern; Inorganic Chemistry 40 (2001) 6717–6724; doi:10.1021/ic010613s

data_4320709
_publ_contact_author_address
; Department of Chemistry 
   University of Alberta 
   Edmonton Alberta T6G 2G2 
   Canada 
;
_publ_contact_author_email       whoever@ualberta.ca
_publ_contact_author_fax         1(780)4928231
_publ_contact_author_name        'Dr Robert B Jordan'
_publ_contact_author_phone       1(780)4925551
_publ_section_title
;
 Isomer Formation and Other Issues in the Substitution Reactions of
 Oxorhenium(V) Complexes of 2,2'-Bipyridine and Related Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6717
_journal_page_last               6724
_journal_paper_doi               10.1021/ic010613s
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C3 H18 Co2 N6 O9'
_chemical_formula_weight         400.09
_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           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.489(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8070(14)
_cell_length_b                   10.5466(9)
_cell_length_c                   13.7297(12)
_cell_measurement_reflns_used    3048
_cell_measurement_temperature    193(2)
_cell_volume                     2496.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12698
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                3338
_reflns_number_total             4740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010613s.cif
_cod_data_source_block           rbj9902
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320709