Tricarbonyl[tris(pyrazol-1-yl)methanesulfonato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']rhenium(I) acetone solvate
Kunz, Peter; Kurz, Philipp; Spingler, Bernhard; Alberto, Roger; Acta Crystallographica Section E 63 (2007) m363–m364; doi:10.1107/S1600536806055942

data_2212186
_publ_section_title
;Tricarbonyl[tris(pyrazol-1-yl)methanesulfonato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']rhenium(I)
 acetone solvate
;
_journal_coeditor_code           HB2248
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m363
_journal_page_last               m364
_journal_paper_doi               10.1107/S1600536806055942
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Re (C10 H9 N6 O3 S) (C O)3], C3 H6 O'
_chemical_formula_moiety         'C13 H9 N6 O6 Re S, C3 H6 O'
_chemical_formula_sum            'C16 H15 N6 O7 Re S'
_chemical_formula_weight         621.60
_chemical_name_systematic
;
Tricarbonyl[tris(pyrazol-1-yl)methanesulfonato-\k^3^N,N',N"]rhenium(I)
acetone solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.455(9)
_cell_angle_beta                 84.444(9)
_cell_angle_gamma                70.235(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9610(6)
_cell_length_b                   8.9726(6)
_cell_length_c                   14.3248(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.8
_cell_volume                     1067.87(14)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97-2
_computing_structure_refinement  'SHELXL97-2 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12823
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.76
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  4
_diffrn_standards_number         .5E-198
_exptl_absorpt_coefficient_mu    5.838
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                4848
_reflns_number_total             5872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2248.cif
_cod_data_source_block           I
_cod_original_cell_volume        1067.87(13)
_cod_database_code               2212186
_cod_database_fobs_code          2212186