Thermotropic Ruthenium(II)-Containing Metallomesogens Based on Substituted 1,10-Phenanthroline Ligands
Thomas Cardinaels; Jan Ramaekers; Kris Driesen; Peter Nockemann; Kristof Van Hecke; Luc Van Meervelt; Bart Goderis; Koen Binnemans; Inorganic Chemistry 48 (2009) 2490–2499; doi:10.1021/ic801772q

data_4301671
_publ_section_title
;
Thermotropic Ruthenium(II)-Containing Metallomesogens Based on Substituted
1,10-Phenanthroline Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2490
_journal_page_last               2499
_journal_paper_doi               10.1021/ic801772q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C38 H24 Cl2 N8 Ru, C2 H6 O, 4(H2 O), 2(Cl)'
_chemical_formula_sum            'C40 H38 Cl4 N8 O5 Ru'
_chemical_formula_weight         953.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.386(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4063(6)
_cell_length_b                   17.9289(11)
_cell_length_c                   21.8226(11)
_cell_measurement_temperature    100(2)
_cell_volume                     4017.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37739
_diffrn_reflns_theta_full        71.41
_diffrn_reflns_theta_max         71.41
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    6.073
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .822
_refine_diff_density_min         -.386
_refine_diff_density_rms         .106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                5778
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801772q_si_001.cif
_cod_data_source_block           wg188
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301671