Ru^II^‒hydride‒<i>trop</i> complexes: X-ray single-crystal determination and quantum-chemical calculations
Santiso-Quinones, Gustavo; Rodriguez-Lugo, Rafael; Sacchetti, Vittorio; Grützmacher, Hansjörg; Acta Crystallographica Section C 69 (2013) 1421–1426; doi:10.1107/S0108270113024505

data_2019282
_publ_section_title
;
 Ru^II^--hydride--<i>trop</i> complexes: X-ray single-crystal
 determination and quantum-chemical calculations
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1421
_journal_page_last               1426
_journal_paper_doi               10.1107/S0108270113024505
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ru Cl H (C32 H28 N2)], 0.5C4 H10 O2'
_chemical_formula_moiety         'C32 H29 Cl N2 Ru, 0.5(C4 H10 O2)'
_chemical_formula_sum            'C34 H34 Cl N2 O Ru'
_chemical_formula_weight         623.15
_chemical_name_common
;
(1SR,2RS)-[Ru^II^(H)(Cl)(<i>trop</i>HN(CH~2~)~2~HN<i>trop</i>)]
;
_chemical_name_systematic
;Chlorido{(1<i>SR</i>,2<i>RS</i>)-<i>N</i>,<i>N</i>'-bis[(10,11-\h)-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-amine]ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>'}hydridoruthenium(II) dimethoxyethane
hemisolvate
;
_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
_cell_angle_alpha                94.297(3)
_cell_angle_beta                 99.725(3)
_cell_angle_gamma                112.661(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2374(4)
_cell_length_b                   10.4465(5)
_cell_length_c                   15.5708(7)
_cell_measurement_reflns_used    4562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.34
_cell_volume                     1350.35(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11354
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular platelet'
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                3553
_reflns_number_total             4562
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fa3321.cif
_cod_data_source_block           II
_cod_database_code               2019282