A liquid crystal derived from ruthenium(II,III) and a long-chain carboxylate
Zelcer, Andrés; Chaia, Zulema Débora; Cukiernik, Fabio D.; Catellano, Eduardo E.; Piro, Oscar E.; Acta Crystallographica Section C 58 (2002) m144–m146; doi:10.1107/S0108270101021540

data_2012563
_publ_section_title
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 A liquid crystal derived from ruthenium(II,III) and a long-chain
 carboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m144
_journal_page_last               m146
_journal_paper_doi               10.1107/S0108270101021540
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ru2 (C10 H19 O2)4 (C8 H17 O3 S)]'
_chemical_formula_moiety         'C48 H93 O11 Ru2 S'
_chemical_formula_sum            'C48 H93 O11 Ru2 S'
_chemical_formula_weight         1080.43
_chemical_name_systematic
;
catena-poly[[tetrakis(decanoato-\k^2^O:O')diruthenium(II,III)(Ru-Ru)]-
\m-octanesulfonato-\k^2^-O:O']
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.427(2)
_cell_angle_beta                 85.0450(10)
_cell_angle_gamma                74.0510(10)
_cell_formula_units_Z            2
_cell_length_a                   8.00200(10)
_cell_length_b                   13.3040(4)
_cell_length_c                   26.7230(6)
_cell_measurement_reflns_used    8725
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      .998
_cell_volume                     2712.91(11)
_computing_cell_refinement       SCALEPACK
_computing_data_collection
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full .922
_diffrn_measured_fraction_theta_max .922
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .084
_diffrn_reflns_av_sigmaI/netI    .068
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31736
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .647
_exptl_absorpt_correction_T_max  .965
_exptl_absorpt_correction_T_min  .782
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Spek, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11539
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          .081
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .124
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0748P)^2^+2.5168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .121
_refine_ls_wR_factor_ref         .155
_reflns_number_gt                8728
_reflns_number_total             11539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1217.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        2712.90(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012563
_cod_database_fobs_code          2012563