Effect of substituents and anions on the phase behavior of Ru(ii) sandwich complexes: exploring the boundaries between ionic liquids and ionic plastic crystals.
Tominaga, Takumi; Ueda, Takahiro; Mochida, Tomoyuki; Physical chemistry chemical physics : PCCP 19 (2017) 4352–4359; doi:10.1039/c6cp08308k

data_7227455
_publ_section_title
;
 Effect of substituents and anions on the phase behavior of Ru(ii)
 sandwich complexes: exploring the boundaries between ionic liquids and
 ionic plastic crystals.
;
_journal_issue                   6
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4352
_journal_page_last               4359
_journal_paper_doi               10.1039/c6cp08308k
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C15 H11 N3 Ru'
_chemical_formula_sum            'C15 H11 N3 Ru'
_chemical_formula_weight         334.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.970(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2375(14)
_cell_length_b                   17.759(3)
_cell_length_c                   20.303(4)
_cell_measurement_reflns_used    4260
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      27.9893
_cell_measurement_theta_min      2.2936
_cell_volume                     2584.4(8)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13400
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.03
_diffrn_source                   ' MoK\a '
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear white'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                4271
_reflns_number_total             5076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cp08308k2.cif
_cod_data_source_block           C0-CCN3
_cod_depositor_comments
'Adding full bibliography for 7227454--7227455.cif.'
_cod_original_cell_volume        2584.4(9)
_cod_database_code               7227455