First crystallographic structure determination of an oligothiophene metal π-complex
Grüner, Gerhard; Bäuerle, Peter; Debaerdemaeker, Tony; Chemical Communications  (1999) 1097–; doi:10.1039/a902249j

data_7110538
_publ_section_title
;
 First crystallographic structure determination of an oligothiophene metal
 \p-complex
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1097
_journal_paper_doi               10.1039/a902249j
_journal_year                    1999
_chemical_formula_sum            'C54 H58 F12 P2 Ru2 S5'
_chemical_formula_weight         1359.38
_chemical_name_systematic
;
5,5''-Bis{((5-cyclopentadienyl)-[(6-(4,7-di-n-butylbenzo[b]thien-2-yl)]
-ruthenium}-2,2':5',2''-terthiophene bishexafluorophosphate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 99.941(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4444(15)
_cell_length_b                   16.998(3)
_cell_length_c                   27.623(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     6680.3(16)
_computing_cell_refinement       STOE-IPDS
_computing_data_collection       STOE-IPDS
_computing_data_reduction        STOE-IPDS
_computing_molecular_graphics    'PLUTON, PLATON (Spek,1997)'
_computing_publication_material  'CIFTAB (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'XMY93 (Debaerdemaeker,1993)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.473
_diffrn_measured_fraction_theta_max 0.473
_diffrn_measurement_device_type  'STOE-IPDS, image plate'
_diffrn_measurement_method       rotation
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2007
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5186
_diffrn_reflns_theta_full        24.04
_diffrn_reflns_theta_max         24.04
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_correction_T_min  0.7754
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'STOE-IPDS software'
_exptl_crystal_colour            rubyred
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '1.55, 1.03 \%A from F6'
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.784
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1449P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2585
_reflns_number_gt                1873
_reflns_number_total             5186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902249jsup1.cif
_cod_data_source_block           gru144
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1449P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1449P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7110538