Studies of κ<sup>2</sup>- and κ<sup>3</sup>-tripyridylamine complexes of ruthenium and π-stacking by pyridyls.
Faller, Jack; Chase, Kevin J.; Parr, Jonathan; Mercado, Brandon; Acta crystallographica. Section C, Structural chemistry 79 (2023) 491–496; doi:10.1107/S2053229623009415

data_2312333
_publ_section_title
;
 Studies of &#x3ba;<sup>2</sup>- and &#x3ba;<sup>3</sup>-tripyridylamine
 complexes of ruthenium and &#x3c0;-stacking by pyridyls.
;
_journal_coeditor_code           DG3046
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              491
_journal_page_last               496
_journal_paper_doi               10.1107/S2053229623009415
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ru Cl2 (C15 H12 N4)2], 2C H2 Cl2'
_chemical_formula_moiety         'C30 H24 Cl2 N8 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H28 Cl6 N8 Ru'
_chemical_formula_weight         838.39
_chemical_name_systematic
;
Dichloridobis[tris(pyridin-2-yl)amine-\k^2^<i>N</i>,<i>N</i>']ruthenium(II)
dichloromethane disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                74.278(5)
_cell_angle_beta                 75.995(5)
_cell_angle_gamma                84.642(5)
_cell_formula_units_Z            2
_cell_length_a                   11.2435(7)
_cell_length_b                   11.4038(7)
_cell_length_c                   13.6340(7)
_cell_measurement_reflns_used    15256
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.4630
_cell_measurement_theta_min      2.7860
_cell_volume                     1631.99(17)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 6.8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34353
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_min         2.672
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+3.9087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                6726
_reflns_number_total             9877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3046sup1.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 2312333--2312334.cif.'
_cod_database_code               2312333
_cod_database_fobs_code          2312333
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.823
_shelx_hkl_checksum              67053
_shelx_res_checksum              89554