Rhenium ethoxy- and hydroxycarbene complexes with thiophene substituents.
Lotz, Simon; Landman, Marilé; Olivier, Andrew J.; Bezuidenhout, Daniela I.; Liles, David C.; Palmer, Eric R.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9394–9403; doi:10.1039/c1dt10824g

data_7016811
_publ_section_title
;
 Rhenium ethoxy- and hydroxycarbene complexes with thiophene
 substituents.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9394
_journal_page_last               9403
_journal_paper_doi               10.1039/c1dt10824g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H8 O10 Re2 S'
_chemical_formula_sum            'C16 H8 O10 Re2 S'
_chemical_formula_weight         764.68
_chemical_name_systematic
;
nonacarbonyl-(ethoxy-thien-2-yl-methylidene)-di-rhenium
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.206(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5491(6)
_cell_length_b                   13.0140(8)
_cell_length_c                   16.4648(10)
_cell_measurement_reflns_used    8379
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.492
_cell_measurement_theta_min      2.522
_cell_volume                     2007.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
' ORTEP-3 for Windows (Farrugia, 1997), POV-Ray (Cason, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXTL and SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'SMART 1000 CCD'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker (Seimens) P4'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    12.206
_exptl_absorpt_correction_T_max  0.231
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00126(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+1.1668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                3545
_reflns_number_total             3829
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10824g.txt
_cod_data_source_block           dbmc9f2_complex_1a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7016811