<i>fac</i>-Bis(acetonitrile-κ<i>N</i>)tricarbonyl(trifluoroacetato-κ<i>O</i>)rhenium(I)
Kia, Reza; Fun, Hoong-Kun; Acta Crystallographica Section E 64 (2008) m1314–; doi:10.1107/S1600536808029966

data_2219490
_publ_section_title
<i>fac</i>-Bis(acetonitrile-\k<i>N</i>)tricarbonyl(trifluoroacetato-\k<i>O</i>)rhenium(I)
_journal_coeditor_code           AT2632
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1314
_journal_paper_doi               10.1107/S1600536808029966
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Re (C2 F3 O2) (C2 H3 N)2 (C O)3]'
_chemical_formula_moiety         'C9 H6 F3 N2 O5 Re'
_chemical_formula_sum            'C9 H6 F3 N2 O5 Re'
_chemical_formula_weight         465.36
_chemical_name_systematic
;
<i>fac</i>-Bis(acetonitrile-\kN)tricarbonyl(trifluoroacetato-\kO)rhenium(I)
;
_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                 125.5840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8243(2)
_cell_length_b                   10.4745(2)
_cell_length_c                   14.4772(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100.10(10)
_cell_measurement_theta_max      40.09
_cell_measurement_theta_min      2.60
_cell_volume                     1334.90(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24096
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.158
_exptl_absorpt_correction_T_max  0.1749
_exptl_absorpt_correction_T_min  0.0977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.800
_refine_diff_density_min         -1.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+1.8212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                5087
_reflns_number_total             5819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2632.cif
_cod_data_source_block           I
_cod_original_cell_volume        1334.90(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219490
_cod_database_fobs_code          2219490