Crystal structure of azido(η^5^-cyclopentadienyl)bis(triphenylphosphane-κ<i>P</i>)ruthenium(II) dichloromethane hemisolvate
Hernández-Calva, Adriana; Meléndez-Balbuena, Lidia; Arroyo, Maribel; Ramírez-Monroy, Armando; Acta Crystallographica Section E 70 (2014) m345–m346; doi:10.1107/S1600536814019187

data_2239963
_publ_section_title
;
 Crystal structure of
 azido(\h^5^-cyclopentadienyl)bis(triphenylphosphane-\k<i>P</i>)ruthenium(II)
 dichloromethane hemisolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m345
_journal_page_last               m346
_journal_paper_doi               10.1107/S1600536814019187
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ru (C5 H5) (N3) (C18 H15 P)2], 0.5C H2 Cl2'
_chemical_formula_moiety         'C41 H35 N3 P2 Ru, 0.5 (CH2 Cl2)'
_chemical_formula_sum            'C41.5 H36 Cl N3 P2 Ru'
_chemical_formula_weight         775.19
_chemical_name_systematic
;
Azido(\h^5^-cyclopentadienyl)bis(triphenylphosphane-\k<i>P</i>)ruthenium(II)
dichloromethane hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.213(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1817(4)
_cell_length_b                   12.4559(3)
_cell_length_c                   28.6781(6)
_cell_measurement_reflns_used    13778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5200
_cell_measurement_theta_min      3.4600
_cell_volume                     7189.7(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.055
_diffrn_reflns_theta_min         3.271
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2012) using a multi=faceted crystal model
based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       prism
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.487
_refine_ls_extinction_coef       0.00036(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+9.5067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                6038
_reflns_number_total             7106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5050sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'C41.50 H36 Cl N3 P2 Ru'
_cod_database_code               2239963
_cod_database_fobs_code          2239963