Bromotricarbonyl{15-[2-(methylsulfanyl)ethylsulfanyl]pentadecanoic acid-κ^2^<i>S</i>,<i>S</i>'}rhenium(I)
Werner Kraus; Martin Walther; Christian M. Jung; Franziska Emmerling; Hans-Jürgen Pietzsch; Acta Crystallographica Section E 62 (2006) m1660–m1662; doi:10.1107/S1600536806024081

data_2209423
_publ_section_title
;
 Bromotricarbonyl{15-[2-(methylsulfanyl)ethylsulfanyl]pentadecanoic
 acid-\k^2^<i>S</i>,<i>S</i>'}rhenium(I)
;
_journal_coeditor_code           BT2118
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1660
_journal_page_last               m1662
_journal_paper_doi               10.1107/S1600536806024081
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Re Br (C18 H36 O2 S2) (C O)3]'
_chemical_formula_moiety         'C21 H36 Br O5 Re S2'
_chemical_formula_sum            'C21 H36 Br O5 Re S2'
_chemical_formula_weight         698.73
_chemical_name_systematic
;
Bromotricarbonyl{15-[2-(methylsulfanyl)ethylsulfanyl]pentadecanoic
acid-\k^2^S,S'}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           'manual editing of form.cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.349(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.486(5)
_cell_length_b                   12.041(8)
_cell_length_c                   29.07(2)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      3.45
_cell_volume                     2620(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9728
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.348
_exptl_absorpt_correction_T_max  0.205
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.890
_refine_diff_density_min         -1.977
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+15.1703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                3820
_reflns_number_total             4364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2118.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209423