Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate
Althubyani, Layla M.; MacLean, Brian J.; Robertson, Katherine N.; Aquino, Manuel A.S.; IUCrData 9 (2024) x240269–; doi:10.1107/S2414314624002694

data_1571312
_publ_section_title
;
 Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II)
 bis(hexafluoridophosphate) diethyl ether trisolvate
;
_journal_coeditor_code           BT4148
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240269
_journal_paper_doi               10.1107/S2414314624002694
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Ru (C19 H13 N5)2] (P F6)2, 3C4 H10 O'
_chemical_formula_moiety         'C38 H26 N10 Ru 2+, 2(F6 P -), 3(C4 H10 O)'
_chemical_formula_sum            'C50 H56 F12 N10 O3 P2 Ru'
_chemical_formula_weight         1236.05
_chemical_name_systematic
;
Bis[2,6-bis(1<i>H</i>-benzimidazol-2-yl)pyridine]ruthenium(II)
bis(hexafluoridophosphate) diethyl ether trisolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.718(4)
_cell_length_b                   9.8834(13)
_cell_length_c                   20.648(3)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.20
_cell_volume                     5452.4(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54516
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.0493
_exptl_absorpt_correction_T_min  0.0265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.077
_refine_diff_density_min         -1.443
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.45(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         11121
_refine_ls_number_restraints     1049
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0920
_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^)+59.8553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                9404
_reflns_number_total             11121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4148.cif
_cod_data_source_block           I
_cod_original_cell_volume        5452.4(12)
_cod_database_code               1571312
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              11519
_shelx_res_checksum              60696