Pyridinium tetrakis(1,1,1-trifluoropentane-2,4-dionato)dysprosate
Wang, Yan; Wang, Yuekui; Jia, Jie; Gao, Xiaoli; Su, Xiaoling; Acta Crystallographica Section E 67 (2011) m341–; doi:10.1107/S1600536811005034

data_2229473
_publ_section_title
;
 Pyridinium tetrakis(1,1,1-trifluoropentane-2,4-dionato)dysprosate
;
_journal_coeditor_code           OM2404
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_paper_doi               10.1107/S1600536811005034
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H6 N) [Dy (C5 H4 F3 O2)4]'
_chemical_formula_moiety         'C5 H6 N +, C20 H16 Dy F12 O8 -'
_chemical_formula_sum            'C25 H22 Dy F12 N O8'
_chemical_formula_weight         854.94
_chemical_name_systematic
;
Pyridinium tetrakis(1,1,1-trifluoropentane-2,4-dionato)dysprosate
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.116(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.619(4)
_cell_length_b                   19.799(7)
_cell_length_c                   15.715(6)
_cell_measurement_reflns_used    3207
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.22
_cell_volume                     3218(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area detector'
_diffrn_measurement_method       \w
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14449
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0621P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                4126
_reflns_number_total             5670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2404.cif
_cod_data_source_block           I
_cod_original_cell_volume        3217.8(19)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229473
_cod_database_fobs_code          2229473