Yttrium ethylenediammonium squarate tetrahydrate
Zenkhri, Louiza; Audebrand, Nathalie; Bataille, Thierry; Acta Crystallographica Section E 67 (2011) m529–m530; doi:10.1107/S1600536811011251

data_2230126
_publ_section_title
;
 Yttrium ethylenediammonium squarate tetrahydrate
;
_journal_coeditor_code           RU2003
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m529
_journal_page_last               m530
_journal_paper_doi               10.1107/S1600536811011251
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C2 H10 N2)3 [Y (C4 O4)3 (H2 O)4]2'
_chemical_formula_moiety         '3(C2 H10 N2 2+), 2(C12 H8 O16 Y 3-)'
_chemical_formula_sum            'C30 H46 N6 O32 Y2'
_chemical_formula_weight         1180.54
_chemical_name_common
;
Ethylenediammonium yttrium squarate tetrahydrate
;
_chemical_name_systematic
;
<i>catena</i>-poly[sesqui(ethylenediammonium)
[[tetraaquabis(squarato-\k<i>O</i>)yttrium(III)]-\m-squarato-
\k^2^<i>O</i>:<i>O</i>']]
;
_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                 90.9350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9780(2)
_cell_length_b                   13.2864(3)
_cell_length_c                   18.3970(4)
_cell_measurement_reflns_used    57148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2194.20(8)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23285
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  0.7340
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.772
_refine_diff_density_min         -0.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0368P)^2^+4.9093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                4140
_reflns_number_total             5016
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ru2003.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2020-03-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C15 H23 N3 O16 Y'
_cod_original_formula_weight         590.27
_cod_original_formula_moiety         '1.5(C2 H10 N2 2+), C12 H8 O16 Y 3-'
_cod_original_formula_iupac          '(C2 H10 N2)1.5 [Y (C4 O4)3 (H2 O)4]'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2230126
_cod_database_fobs_code          2230126