Preparation and Characterization of Oxorhenium(V) Complexes with 2,2'-Biimidazole: The Strong Affinity of Coordinated Biimidazole for Chloride Ions via N-H...Cl-Hydrogen Bonding
Sébastien Fortin; André L. Beauchamp; Inorganic Chemistry 39 (2000) 4886–4893; doi:10.1021/ic000328t

data_4321458
_publ_contact_author
;
    Dr. Andr\'e L. Beauchamp
    D\'epartement de Chimie
    Universit\'e de Montr\'eal
    C.P. 6128, Succ. Centre-ville
    Montr\'eal, Qu\'ebec
    Canada H3C 3J7
;
_publ_contact_author_email       beauchmp@chimie.umontreal.ca
_publ_contact_author_fax         '514 343 7586'
_publ_contact_author_phone       '514 343 6446'
_publ_section_title
;
 Preparation and Characterization of Oxorhenium(V) Complexes with
 2,2'-Biimidazole: The Strong Affinity of Coordinated Biimidazole for
 Chloride Ions via N-H...Cl-Hydrogen Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4886
_journal_page_last               4893
_journal_paper_doi               10.1021/ic000328t
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_moiety         'C24 H21 Cl3 N4 O2 P Re'
_chemical_formula_sum            'C24 H21 Cl3 N4 O2 P Re'
_chemical_formula_weight         720.978
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                86.46(2)
_cell_angle_beta                 80.57(2)
_cell_angle_gamma                68.69(3)
_cell_formula_units_Z            2
_cell_length_a                   9.370(3)
_cell_length_b                   9.573(3)
_cell_length_c                   16.394(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      20.00
_cell_volume                     1351.5(8)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics
'ORTEPII (Johnson (1976) in NRCVAX (Gabe et al (1989))'
_computing_publication_material
'NRCVAX (Gabe et al (1989) and SHELXL96 (Sheldrick (1996))'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       'Theta/2theta scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10071
_diffrn_reflns_theta_max         69.80
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    12.09
_exptl_absorpt_correction_T_max  0.4552
_exptl_absorpt_correction_T_min  0.0435
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'ABSORP in NRCVAX (Gabe et al, 1989)'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.7717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             700.0
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00134(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   1.110
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.9556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0821
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                4964
_reflns_number_total             5121
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic000328t_2.cif
_cod_data_source_block           sebas2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1351.5(7)
_cod_database_code               4321458