Crystal structure of [(E)-2-(2-((2,6-dimethylphenylimino)-(phenyl)methyl)-h5-cyclopentadienylamino)-3H-phenoxazin- 3-one]-(h5-pentamethylcyclopentadienyl)ruthenium(II) — ethanol (1:0.5), Ru(C10H15)(C32H24N3O2) · 0.5C2H6O
Barbara Enk; Holger Kopacka; Benno Bildstein; Klaus Wurst; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 217–; doi:

data_8103371
_publ_section_title
;
 Crystal structure of
 [(E)-2-(2-((2,6-dimethylphenylimino)-(phenyl)methyl)-h5-cyclopentadienylamino)-3H-phenoxazin-
 3-one]-(h5-pentamethylcyclopentadienyl)ruthenium(II) --- ethanol (1:0.5),
 Ru(C10H15)(C32H24N3O2) &#x00B7; 0.5C2H6O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              217
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C43 H42 N3 O2.5 Ru'
_chemical_formula_weight         741.87
_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                86.036(2)
_cell_angle_beta                 88.575(2)
_cell_angle_gamma                83.484(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9365(2)
_cell_length_b                   10.1819(3)
_cell_length_c                   23.2824(5)
_cell_measurement_reflns_used    1.0
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      15893
_cell_measurement_theta_min      25.0
_cell_volume                     1864.52(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
 DENZO (Otwinowski & Minor, 1997) and SCALEPACK 
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997) [3]'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) [3]'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997) [3]'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    'constr, refined at N2 (bond restraint)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+1.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5705
_reflns_number_total             6470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3732.cff
_cod_data_source_block           bala
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C43 H42 N3 O2.50 Ru'
_cod_database_code               8103371