Crystal structures of two isotypic lanthanide(III) complexes: triaqua[2,6-diacetylpyridine bis(benzoylhydrazone)]methanollanthanide(III) trichloride methanol disolvates (<i>Ln</i>^III^ = Tb and Dy)
Kachi-Terajima, Chihiro; Kimura, Norihisa; Acta Crystallographica Section E 74 (2018) 535–538; doi:10.1107/S2056989018004103

data_2243635
_publ_section_title
;
 Crystal structures of two isotypic lanthanide(III) complexes:
 triaqua[2,6-diacetylpyridine
 bis(benzoylhydrazone)]methanollanthanide(III) trichloride methanol
 disolvates (<i>Ln</i>^III^ = Tb and Dy)
;
_journal_coeditor_code           SU5429
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              535
_journal_page_last               538
_journal_paper_doi               10.1107/S2056989018004103
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Tb (C23 H21 N5 O2) (C H4 O) (H2 O)3)] Cl3, 2C H4 O'
_chemical_formula_moiety         'C24 H31 Tb N5 O6 3+, 3Cl -, 2C H4 O'
_chemical_formula_sum            'C26 H39 Cl3 N5 O8 Tb'
_chemical_formula_weight         814.89
_chemical_name_systematic
;Triaqua[2,6-diacetylpyridine bis(benzoylhydrazone)]methanolterbium(III)
trichloride methanol disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.0040(10)
_cell_angle_beta                 88.7520(10)
_cell_angle_gamma                81.9800(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9703(7)
_cell_length_b                   12.6433(9)
_cell_length_c                   14.4233(11)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.29
_cell_volume                     1617.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13292
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.762
_diffrn_reflns_theta_min         2.103
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.726
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.3922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                8227
_reflns_number_total             8926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5429sup1.cif
_cod_data_source_block           TbDAPBH2
_cod_database_code               2243635
_cod_database_fobs_code          2243635
_shelx_estimated_absorpt_t_min   0.636
_shelx_estimated_absorpt_t_max   0.886
_shelx_hkl_checksum              62866
_shelx_res_checksum              63115