<i>fac</i>-Tricarbonyl(pyridine-κ<i>N</i>)(1,1,1-trifluoroacetylacetonato-κ^2^<i>O</i>,<i>O</i>')rhenium(I)
Visser, Hendrik G.; Roodt, Andreas; Volmink, Amanda-lee; Kemp, Gerdus; Acta Crystallographica Section E 67 (2011) m1631–; doi:10.1107/S160053681104476X

data_2232413
_publ_section_title
;
 <i>fac</i>-Tricarbonyl(pyridine-\k<i>N</i>)(1,1,1-trifluoroacetylacetonato-\k^2^<i>O</i>,<i>O</i>')rhenium(I)
;
_journal_coeditor_code           NG5257
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1631
_journal_paper_doi               10.1107/S160053681104476X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Re (C5 H4 F3 O2) (C5 H5 N) (C O)3]'
_chemical_formula_moiety         'C13 H9 F3 N O5 Re'
_chemical_formula_sum            'C13 H9 F3 N O5 Re'
_chemical_formula_weight         502.41
_chemical_name_systematic
;
<i>fac</i>-Tricarbonyl(pyridine-\k<i>N</i>)(1,1,1-trifluoroacetylacetonato-
\k^2^<i>O</i>,<i>O</i>')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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.271(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.561(2)
_cell_length_b                   6.982(3)
_cell_length_c                   14.082(5)
_cell_measurement_reflns_used    7262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.69
_cell_volume                     1489.1(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0397
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17351
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    8.217
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+2.5868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                3104
_reflns_number_total             3603
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5257.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232413
_cod_database_fobs_code          2232413