How realistic are alternating C‒C-bond lengths in s-cis-1,3-butadiene transition metal complexes?
Guido J. Reiß; Stefan Konietzny; J. Chem. Soc., Dalton Trans.  (2002) 862–864; doi:10.1039/b109454h

data_7011249
_publ_section_title
;
 How realistic are alternating C--C-bond lengths in s-cis-1,3-butadiene
 transition metal complexes?
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              862
_journal_page_last               864
_journal_paper_doi               10.1039/b109454h
_journal_year                    2002
_chemical_formula_sum            'C9 H12 Mn O'
_chemical_formula_weight         191.13
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8215(8)
_cell_length_b                   7.8215(8)
_cell_length_c                   7.2234(8)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      6.22
_cell_volume                     441.90(8)
_computing_cell_refinement       'IPDS-Software, Ver.2.85 (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS-Software, Ver.2.85 (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS-Software, Ver.2.85 (Stoe & Cie, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 50
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       omega-scan
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4831
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         6.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         'A maximum of 50 on each image, with I> 6I/s'
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.7803
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'blue violet'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             198
_exptl_crystal_size_max          0.78
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    free
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.0296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                488
_reflns_number_total             490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109454h.txt
_cod_data_source_block           C~9~H~12~MNO_RT
_cod_database_code               7011249