Dichloridobis(methanol-κ<i>O</i>)[<i>cis</i>-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline-κ^3^<i>N</i>^2^,<i>N</i>^3^,<i>N</i>^4^]ytterbium(III) chloride
Baez-Castro, Alberto; Höpfl, Herbert; Parra-Hake, Miguel; Cruz-Enriquez, Adriana; Campos-Gaxiola, Jose J.; Acta Crystallographica Section E 68 (2012) m815–m816; doi:10.1107/S1600536812022052

data_2234991
_publ_section_title
;
 Dichloridobis(methanol-\k<i>O</i>)[<i>cis</i>-(+-)-2,4,5-tris(pyridin-2-yl)-2-imidazoline-\k^3^<i>N</i>^2^,<i>N</i>^3^,<i>N</i>^4^]ytterbium(III)
 chloride
;
_journal_coeditor_code           FJ2554
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m815
_journal_page_last               m816
_journal_paper_doi               10.1107/S1600536812022052
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Yb Cl2 (C18 H15 N5) (C H4 O)2] Cl'
_chemical_formula_moiety         'C20 H23 Cl2 N5 O2 Yb +, Cl -'
_chemical_formula_sum            'C20 H23 Cl3 N5 O2 Yb'
_chemical_formula_weight         644.82
_chemical_name_systematic
;
Dichloridobis(methanol-\k<i>O</i>)[<i>cis</i>-(+-)-2,4,5-tris(pyridin-2-yl)-2-
imidazoline-\k^3^<i>N</i>^2^,<i>N</i>^3^,<i>N</i>^4^]ytterbium(III) chloride
;
_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                99.978(2)
_cell_angle_beta                 94.616(2)
_cell_angle_gamma                92.145(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2401(13)
_cell_length_b                   9.8390(14)
_cell_length_c                   13.3765(19)
_cell_measurement_reflns_used    7905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.21
_cell_volume                     1192.2(3)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus-NT (Bruker 2001)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL-NT (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-NT (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11582
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    4.285
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+3.5218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                3995
_reflns_number_total             4178
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2554.cif
_cod_data_source_block           I
_cod_database_code               2234991
_cod_database_fobs_code          2234991