A new lanthanum(III) complex containing acetyl-acetone and 1<i>H</i>-imidazole.
Koizumi, Atsuya; Hasegawa, Takuya; Itadani, Atsushi; Toda, Kenji; Zhu, Taoyun; Sato, Mineo; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1739–1742; doi:10.1107/S205698901701461X

data_2311475
_publ_section_title
;
 A new lanthanum(III) complex containing acetyl-acetone and
 1<i>H</i>-imidazole.
;
_journal_coeditor_code           VN2131
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1739
_journal_page_last               1742
_journal_paper_doi               10.1107/S205698901701461X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[La (C5 H7 O2)2 (N O3) (C3 H4 N2) (H2 O)2]'
_chemical_formula_moiety         'C13 H22 La N3 O9'
_chemical_formula_sum            'C13 H22 La N3 O9'
_chemical_formula_weight         503.24
_chemical_name_systematic
Diaqua(1<i>H</i>-imidazole-\k<i>N</i>^3^)(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(4-oxopent-2-en-2-olato-\k^2^<i>O</i>,<i>O</i>')lanthanum(III)
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.184(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8233(9)
_cell_length_b                   12.4719(12)
_cell_length_c                   16.4432(16)
_cell_measurement_reflns_used    19036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3
_cell_volume                     1982.8(3)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2006)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2006) and SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
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WinGX (Farrugia, 2012)
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
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SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  XTALAB-MINI
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            Colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1000
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_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.8453P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_database_code               2311475
_shelx_estimated_absorpt_t_min   0.458
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