Supramolecular architecture elucidation of the room temperature columnar mesophases exhibited by mixed-valent diruthenium alkoxybenzoates
Chaia, Zulema D.; Rusjan, Marcia C.; Castro, Maria Ana; Donnio, Bertrand; Heinrich, Benoit; Guillon, Daniel; Baggio, Ricardo F.; Cukiernik, Fabio D.; Journal of Materials Chemistry 19 (2009) 4981–; doi:10.1039/b900779b

data_7200916
_publ_section_title
;
 Supramolecular architecture elucidation of the room temperature
 columnar mesophases exhibited by mixed-valent diruthenium
 alkoxybenzoates
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4981
_journal_paper_doi               10.1039/b900779b
_journal_volume                  19
_journal_year                    2009
_chemical_formula_iupac          '2Ru 2+, 4(C13 H17 O5 1-)  Cl, 0.45(H2 O)'
_chemical_formula_moiety         'C52 H68 Cl O20 Ru2, 0.45(H2 O)'
_chemical_formula_sum            'C52 H68.9 Cl O20.45 Ru2'
_chemical_formula_weight         1258.76
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-07-11 # Formatted by publCIF
;
_cell_angle_alpha                90.340(2)
_cell_angle_beta                 90.874(3)
_cell_angle_gamma                100.198(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7209(17)
_cell_length_b                   14.6283(19)
_cell_length_c                   16.413(2)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.60
_cell_measurement_theta_min      4.62
_cell_volume                     3005.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.074
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15732
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT-NT (Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1299
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10326
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+3.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                7834
_reflns_number_total             10326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b900779b.txt
_cod_data_source_block           MAP12
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200916