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_4316809
_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            'C17 H12 F3 N4 O6 Re S'
_chemical_formula_weight         643.57
_chemical_name_systematic
;
 ?
;
_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                 102.2330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.86078(12)
_cell_length_b                   6.81820(10)
_cell_length_c                   25.4623(3)
_cell_measurement_reflns_used    5821
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      3.5485
_cell_measurement_theta_min      73.6176
_cell_volume                     2012.36(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.139
_diffrn_measured_fraction_theta_max 1.139
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9474
_diffrn_reflns_theta_full        73.93
_diffrn_reflns_theta_max         73.6176
_diffrn_reflns_theta_min         3.5485
_exptl_absorpt_coefficient_mu    13.460
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.46024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.129
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                3077
_reflns_number_total             3834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012395_si_004_1.cif
_cod_data_source_block           Compound_1_(MA157)
_cod_database_code               4316809