Structure of triaquatris(1,1,1-trifluoro-4-oxopentan-2-olato)cerium(III) as a possible fluorescent compound
Koizumi, Atsuya; Hasegawa, Takuya; Itadani, Atsushi; Toda, Kenji; Zhu, Taoyun; Sato, Mineo; Acta Crystallographica Section E 74 (2018) 229–232; doi:10.1107/S2056989018001135

data_2242357
_publ_section_title
;
 Structure of triaquatris(1,1,1-trifluoro-4-oxopentan-2-olato)cerium(III)
 as a possible fluorescent compound
;
_journal_coeditor_code           VN2133
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              229
_journal_page_last               232
_journal_paper_doi               10.1107/S2056989018001135
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ce (C5 H4 F3 O2)3 (H2 O)3]'
_chemical_formula_moiety         'C15 H18 Ce F9 O9'
_chemical_formula_sum            'C15 H18 Ce F9 O9'
_chemical_formula_weight         653.41
_chemical_name_systematic
Triaquatris(1,1,1-trifluoro-4-oxopentan-2-olato-\k^2^<i>O</i>,<i>O</i>')cerium(III)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6347(7)
_cell_length_b                   16.5121(9)
_cell_length_c                   24.5577(17)
_cell_measurement_reflns_used    36866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.02
_cell_volume                     4717.9(5)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2006)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2006)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2006) and SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku 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  0.0392
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45156
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.025
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.84
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+9.6633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4309
_reflns_number_total             5404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2133sup1.cif
_cod_data_source_block           I
_cod_database_code               2242357
_cod_database_fobs_code 2242357