Organometallic Complexes with Terminal Imidazolato Ligands and Their Use as Metalloligands
Eva Gómez; Miguel Ángel Huertos; Julio Pérez; Lucía Riera; Amador Menéndez-Velázquez; Inorganic Chemistry 49 (2010) 9527–9534; doi:10.1021/ic1012395

data_4316811
_publ_contact_author
;    LUCIA RIERA
     Instituto de Ciencia de Materiales de Aragon (ICMA) 
     Universidad de Zaragoza-CSIC
     C/ Pedro Cerbuva, 12
     50009 Zaragoza  
     SPAIN
;
_publ_contact_author_email       riera@unizar.es
_publ_contact_author_fax         +34-85-103446
_publ_contact_author_phone       +34-85-102985
_publ_section_title
;
 Organometallic Complexes with Terminal Imidazolato Ligands and Their Use
 as Metalloligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9527
_journal_page_last               9534
_journal_paper_doi               10.1021/ic1012395
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C30 H19 F3 N6 O9 Re2 S'
_chemical_formula_weight         1068.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.978
_cell_length_b                   10.373
_cell_length_c                   16.684
_cell_measurement_reflns_used    10555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0981
_cell_measurement_theta_min      2.2304
_cell_volume                     3284.392
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.018
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23194
_diffrn_reflns_theta_full        32.16
_diffrn_reflns_theta_max         32.16
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    7.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                7822
_reflns_number_total             9828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012395_si_004_3.cif
_cod_data_source_block           Compound_5_(EV0601)
_cod_original_cell_volume        3284.4
_cod_database_code               4316811