Electrochemical illumination of thienyl and ferrocenyl chromium(0) Fischer carbene complexes.
van der Westhuizen, Belinda; Swarts, Pieter J; Strydom, Ian; Liles, David C; Fernández, Israel; Swarts, Jannie C; Bezuidenhout, Daniela I; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5367–5378; doi:10.1039/c3dt32913e

data_7021205
_publ_section_title
;
 Electrochemical illumination of thienyl and ferrocenyl chromium(0)
 Fischer carbene complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5367
_journal_page_last               5378
_journal_paper_doi               10.1039/c3dt32913e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C12 H8 Cr1 O6 S1'
_chemical_formula_sum            'C12 H8 Cr O6 S'
_chemical_formula_weight         332.25
_chemical_name_systematic
;
Pentacarbonyl(ethoxy-thiophenyl-methylidene)chromium
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 98.737(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5803(6)
_cell_length_b                   7.6532(5)
_cell_length_c                   9.6551(6)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.046
_cell_measurement_theta_min      2.790
_cell_volume                     699.70(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
; <i>ORTEP-3 for Windows</i> (Farrugia, 1997), <i>POV-RAY</i> (Cason, 2004),
<i>Mercury</i> (Macrae <i>et al</i>., 2008)
;
_computing_publication_material
'<i>SHELXL-97</i>, <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker kappa Proton CMOS'
_diffrn_radiation_monochromator  'Quazar multi-layer optics'
_diffrn_radiation_source         'I\ms micro focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20399
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal-prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+3.5878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2371
_reflns_number_gt                1330
_reflns_number_total             1497
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt32913e.txt
_cod_data_source_block           mo_bvdwcrthoet_0m
_cod_depositor_comments          'Adding full bibliography for 7021205.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C12 H8 Cr1 O6 S1'
_cod_database_code               7021205