Aquabis(1,1,1,5,5,5-hexafluoroacetylacetonato)[4'-(4-pyridyl)-2,2':6',2''-terpyridine]ytterbium(III) chloride methanol monosolvate monohydrate
Okawara, Toru; Feng, Jiang; Abe, Masaaki; Hisaeda, Yoshio; Acta Crystallographica Section E 68 (2012) m29–m30; doi:10.1107/S1600536811052378

data_2233249
_publ_section_title
;
 Aquabis(1,1,1,5,5,5-hexafluoroacetylacetonato)[4'-(4-pyridyl)-2,2':6',2''-terpyridine]ytterbium(III)
 chloride methanol monosolvate monohydrate
;
_journal_coeditor_code           MW2026
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m29
_journal_page_last               m30
_journal_paper_doi               10.1107/S1600536811052378
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Yb (C5 H F6 O2)2 (C20 H14 N4) (H2 O1)] Cl, C H4 O, H2 O'
_chemical_formula_moiety         'C30 H18 F12 N4 O5 Yb +, Cl -, C H4 O, H2 O'
_chemical_formula_sum            'C31 H24 Cl F12 N4 O7 Yb'
_chemical_formula_weight         1001.03
_chemical_name_systematic
;
aquabis(1,1,1,5,5,5-hexafluoroacetylacetonato)[4'-(4-pyridyl)-2,2':6',2''-
terpyridine]ytterbium(III) chloride methanol monosolvate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                98.8700(10)
_cell_angle_beta                 104.7170(10)
_cell_angle_gamma                93.5590(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7559(6)
_cell_length_b                   12.4035(7)
_cell_length_c                   16.5543(10)
_cell_measurement_reflns_used    4823
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.9123
_cell_measurement_theta_min      2.5846
_cell_volume                     1903.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
<i>CrystalMaker</i> (CrystalMaker, 2010)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13523
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.882
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0300P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                8205
_reflns_number_total             9671
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2026.cif
_cod_data_source_block           I
_cod_database_code               2233249
_cod_database_fobs_code          2233249