[<i>N</i>,<i>N</i>'-Bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabuta-1,3-diene]-<i>fac</i>-tricarbonyl(trifluoroacetato)rhenium(I)
Kia, Reza; Mirkhani, Valiollah; Deák, Andrea; Kálmán, Alajos; Acta Crystallographica Section E 61 (2005) m566–m567; doi:10.1107/S1600536805005003

data_2205231
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabuta-1,3-diene]-<i>fac</i>-tricarbonyl(trifluoroacetato)rhenium(I)'
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m566
_journal_page_last               m567
_journal_paper_doi               10.1107/S1600536805005003
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Re (C2 F3 O2) (C20 H24 N2) (C O)3]'
_chemical_formula_moiety         'C25 H24 F3 N2 O5 Re'
_chemical_formula_sum            'C25 H24 F3 N2 O5 Re'
_chemical_formula_weight         675.66
_chemical_name_systematic
;
[N,N'-Bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabuta-1,3-diene]-
fac-tricarbonyl(trifluoroacetato)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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.818(3)
_cell_length_b                   13.026(3)
_cell_length_c                   16.554(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.90
_cell_measurement_theta_min      14.01
_cell_volume                     2656.0(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5775
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.632
_exptl_absorpt_correction_T_max  0.2495
_exptl_absorpt_correction_T_min  0.1368
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(DATCOR; Reibenspies, 1989)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0422P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                2977
_reflns_number_total             5369
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6407.cif
_cod_data_source_block           I
_cod_original_cell_volume        2655.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205231
_cod_database_fobs_code          2205231