<i>fac</i>-Bipyridyltricarbonyl(pyridine)rhenium(I) trifluoromethanesulfonate
Kayode Oshin; Arthur M. Landis; Bradley W. Smucker; David M. Eichhorn; D. Paul Rillema; Acta Crystallographica Section E 60 (2004) m1126–m1127; doi:10.1107/S1600536804015016

data_2204089
_publ_section_title
;
 <i>fac</i>-Bipyridyltricarbonyl(pyridine)rhenium(I)
 trifluoromethanesulfonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1126
_journal_page_last               m1127
_journal_paper_doi               10.1107/S1600536804015016
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Re (C5 H5 N) (C10 H8 N2) (C O)3] (C F3 O3 S)'
_chemical_formula_moiety         'C18 H13 N3 O3 Re1 +, C F3 O3 S 1-'
_chemical_formula_sum            'C19 H13 F3 N3 O6 Re S'
_chemical_formula_weight         654.58
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.178(2)
_cell_length_b                   14.414(3)
_cell_length_c                   23.357(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     4099.9(14)
_computing_cell_refinement
;
CAD-4 Express
;
_computing_data_collection
;
CAD-4 Express (Enraf--Nonius, 1994).
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995).
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997).
;
_computing_publication_material
;
WinGX (Farrugia, 1999).
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997).
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1997).
;
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3601
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.101
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
North, Phillips & Mathews (1968)
;
_exptl_crystal_colour            green--yellow
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                2357
_reflns_number_total             3601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6168.cif
_cod_data_source_block           I
_cod_original_cell_volume        4100.1(14)
_cod_original_sg_symbol_Hall     '-p 2ac 2ab'
_cod_database_code               2204089
_cod_database_fobs_code          2204089