Bis(μ-2-{[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}-6-methoxyphenolato)bis[dinitratodysprosium(III)] methanol disolvate
Xu, Xuebin; Ding, Shuai; Shen, Si; Tang, Jinkui; Liu, Zhiliang; Acta Crystallographica Section E 67 (2011) m796–m797; doi:10.1107/S1600536811019118

data_2230394
_publ_section_title
;
 Bis(\m-2-{[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}-6-methoxyphenolato)bis[dinitratodysprosium(III)]
 methanol disolvate
;
_journal_coeditor_code           JJ2083
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m796
_journal_page_last               m797
_journal_paper_doi               10.1107/S1600536811019118
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Dy2 (C15 H12 N3 O2 S)2 (N O3)4], 2C H4 O'
_chemical_formula_moiety         'C30 H24 Dy2 N10 O16 S2, 2(C H4 O)'
_chemical_formula_sum            'C32 H32 Dy2 N10 O18 S2'
_chemical_formula_weight         1233.82
_chemical_name_systematic
;
Bis(\m-2-{[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}-6-
methoxyphenolato)bis[dinitratodysprosium(III)] methanol disolvate
;
_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                112.0450(10)
_cell_angle_beta                 105.0650(10)
_cell_angle_gamma                93.1540(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6191(6)
_cell_length_b                   10.1002(7)
_cell_length_c                   11.6151(8)
_cell_measurement_reflns_used    3776
_cell_measurement_temperature    159(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.3
_cell_volume                     995.23(12)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2002)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2002)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2002)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2006) and XP (Siemens, 1994)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      159(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5083
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.922
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrystalClear</i>; Rigaku, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0289P)^2^+0.1270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3162
_reflns_number_total             3502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2083.cif
_cod_data_source_block           I
_cod_database_code               2230394
_cod_database_fobs_code          2230394