(Butane-1,2,3,4-tetraol-κ^3^<i>O</i>^1^,<i>O</i>^2^,<i>O</i>^3^)(ethanol-κ<i>O</i>)tris(nitrato-κ^2^<i>O</i>,<i>O</i>')erbium(III)
Hua, Xiao-Hui; Xue, Jun-Hui; Yang, Li-Min; Xu, Yi-Zhuang; Wu, Jin-Guang; Acta Crystallographica Section E 69 (2013) m257–m258; doi:10.1107/S1600536813008003

data_2238081
_publ_section_title
;
 (Butane-1,2,3,4-tetraol-\k^3^<i>O</i>^1^,<i>O</i>^2^,<i>O</i>^3^)(ethanol-\k<i>O</i>)tris(nitrato-\k^2^<i>O</i>,<i>O</i>')erbium(III)
;
_journal_coeditor_code           XU5657
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m257
_journal_page_last               m258
_journal_paper_doi               10.1107/S1600536813008003
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Er (N O3)3 (C2 H6 O) (C4 H10 O4)]'
_chemical_formula_moiety         'C6 H16 Er N3 O14'
_chemical_formula_sum            'C6 H16 Er N3 O14'
_chemical_formula_weight         521.48
_chemical_name_systematic
;(Butane-1,2,3,4-tetraol-
\k^3^<i>O</i>^1^,<i>O</i>^2^,<i>O</i>^3^)(ethanol-\k<i>O</i>)tris(nitrato-\k^2^<i>O</i>,<i>O</i>')erbium(III)
;
_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                 100.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7521(16)
_cell_length_b                   12.772(3)
_cell_length_c                   15.121(3)
_cell_measurement_reflns_used    5453
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4833
_cell_measurement_theta_min      2.1014
_cell_volume                     1473.2(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10846
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    5.781
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+2.6512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                3174
_reflns_number_total             3359
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5657.cif
_cod_data_source_block           I
_cod_original_cell_volume        1473.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238081
_cod_database_fobs_code          2238081