Azido[1,2-bis(diphenylphosphanyl)ethane-κ^2^<i>P</i>,<i>P</i>'](η^5^-indenyl)ruthenium(II)
Sung, Hui-Ling; Hsu, Hsiu-Ling; Kuo, Ting-Shen; Acta Crystallographica Section E 67 (2011) m124–; doi:10.1107/S1600536810053006

data_2228857
_publ_section_title
;
 Azido[1,2-bis(diphenylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>'](\h^5^-indenyl)ruthenium(II)
;
_journal_coeditor_code           RN2075
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m124
_journal_paper_doi               10.1107/S1600536810053006
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru (C9 H7) (N3) (C26 H24 P2)]'
_chemical_formula_moiety         'C35 H31 N3 P2 Ru'
_chemical_formula_sum            'C35 H31 N3 P2 Ru'
_chemical_formula_weight         656.64
_chemical_name_systematic
;
Azido[1,2-bis(diphenylphosphanyl)ethane-\k^2^<i>P</i>,<i>P</i>'](\h^5^-
indenyl)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.015(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.331(6)
_cell_length_b                   14.567(9)
_cell_length_c                   17.873(11)
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.389
_cell_measurement_theta_min      2.613
_cell_volume                     2934(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1554
_diffrn_reflns_av_sigmaI/netI    0.2218
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20374
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.753
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.753
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0072P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2438
_reflns_number_total             5167
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228857
_cod_database_fobs_code          2228857