#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/17/8101735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101735
loop_
_publ_author_name
'X. Li'
'Y.-Q. Zou'
_publ_section_title
;
Crystal structure of tetraaquabis(μ₄-fumarato)- μ₂-
oxalatodiyttrium(III) hydrate, Y₂(H₂O)₄(C₂O₄)(C₄H₂O₄)
₂ · H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              169
_journal_page_last               170
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C5 H7 O8.5 Y'
_chemical_formula_weight         292.02
_chemical_name_systematic
; 
tetraaquabis(μ-fumarato)oxalatodiyttrium hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.786(6)
_cell_angle_beta                 95.475(5)
_cell_angle_gamma                113.452(5)
_cell_formula_units_Z            2
_cell_length_a                   7.859(3)
_cell_length_b                   7.902(3)
_cell_length_c                   7.993(3)
_cell_measurement_reflns_used    894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     423.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    6.916
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.451894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1497
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0866P)²+1.6989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                1374
_reflns_number_total             1497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1475.cff
_cod_data_source_block           040413g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C5 H7 O8.50 Y'
_cod_database_code               8101735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.57046(7) 0.79907(7) 0.26853(7) 0.0152(2) Uani 1 2 i d D . .
O1 O 0.6432(7) 0.8780(7) 0.0022(6) 0.0272(10) Uani 1 2 i d U . .
O2 O 0.5897(6) 1.0199(6) -0.1878(6) 0.0232(9) Uani 1 2 i d U . .
C1 C 0.5682(8) 0.9716(9) -0.0524(8) 0.0182(12) Uani 1 2 i d U . .
O3 O 0.3478(7) 0.7809(7) 0.4370(6) 0.0275(10) Uani 1 2 i d U . .
O4 O 0.1859(7) 0.8718(7) 0.6265(7) 0.0308(11) Uani 1 2 i d U . .
C2 C 0.2099(8) 0.7412(9) 0.5120(8) 0.0193(12) Uani 1 2 i d U . .
C3 C 0.0724(9) 0.5316(10) 0.4613(9) 0.0245(13) Uani 1 2 i d U . .
H3 H 0.0874 0.4381 0.3703 0.029 Uiso 1 2 i calc R . .
O5 O 0.8215(6) 0.7287(7) 0.2038(6) 0.0250(10) Uani 1 2 i d U . .
O6 O 0.6591(7) 0.4427(8) -0.0217(7) 0.0344(11) Uani 1 2 i d U . .
C4 C 0.8114(8) 0.5824(9) 0.0799(8) 0.0186(12) Uani 1 2 i d U . .
C5 C 0.9945(9) 0.5780(10) 0.0545(9) 0.0240(13) Uani 1 2 i d U . .
H5 H 1.1077 0.6907 0.1183 0.029 Uiso 1 2 i calc R . .
O7 O 0.4855(8) 0.4820(7) 0.3056(7) 0.0408(13) Uani 1 2 i d DU . .
H7A H 0.5770 0.4760 0.3635 0.049 Uiso 1 2 i d RD . .
H7B H 0.3736 0.4364 0.3189 0.049 Uiso 1 2 i d RD . .
O8 O 0.7506(7) 0.8567(7) 0.5614(6) 0.0311(11) Uani 1 2 i d DU . .
H8A H 0.8707 0.8985 0.5764 0.037 Uiso 1 2 i d RD . .
H8B H 0.7097 0.8998 0.6511 0.037 Uiso 1 2 i d RD . .
O9 O 0.928(5) 0.834(5) 0.864(5) 0.173(11) Uani 0.50 2 i d PDU . .
H9A H 1.0256 0.9330 0.9518 0.207 Uiso 0.50 2 i d PRD . .
H9B H 0.9855 0.7951 0.7850 0.207 Uiso 0.50 2 i d PRD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Y1 O3 91.05(18) 2_665 . ?
O6 Y1 O5 97.56(17) 2_665 . ?
O3 Y1 O5 147.64(16) . . ?
O6 Y1 O4 142.92(18) 2_665 2_676 ?
O3 Y1 O4 108.87(17) . 2_676 ?
O5 Y1 O4 82.26(17) . 2_676 ?
O6 Y1 O2 79.65(17) 2_665 2_675 ?
O3 Y1 O2 74.07(16) . 2_675 ?
O5 Y1 O2 138.13(16) . 2_675 ?
O4 Y1 O2 76.48(16) 2_676 2_675 ?
O6 Y1 O8 142.73(18) 2_665 . ?
O3 Y1 O8 78.25(17) . . ?
O5 Y1 O8 76.08(16) . . ?
O4 Y1 O8 73.51(17) 2_676 . ?
O2 Y1 O8 129.29(16) 2_675 . ?
O6 Y1 O7 71.52(19) 2_665 . ?
O3 Y1 O7 76.91(18) . . ?
O5 Y1 O7 76.43(18) . . ?
O4 Y1 O7 142.22(19) 2_676 . ?
O2 Y1 O7 138.27(17) 2_675 . ?
O8 Y1 O7 71.29(17) . . ?
O6 Y1 O1 71.33(17) 2_665 . ?
O3 Y1 O1 139.37(16) . . ?
O5 Y1 O1 72.53(16) . . ?
O4 Y1 O1 73.36(16) 2_676 . ?
O2 Y1 O1 67.01(15) 2_675 . ?
O8 Y1 O1 136.70(17) . . ?
O7 Y1 O1 127.02(17) . . ?
C1 O1 Y1 118.7(4) . . ?
C1 O2 Y1 120.2(4) . 2_675 ?
O2 C1 O1 125.9(6) . . ?
O2 C1 C1 116.4(6) . 2_675 ?
O1 C1 C1 117.6(6) . 2_675 ?
C2 O3 Y1 170.4(4) . . ?
C2 O4 Y1 118.3(4) . 2_676 ?
O4 C2 O3 122.8(6) . . ?
O4 C2 C3 119.4(6) . . ?
O3 C2 C3 117.8(6) . . ?
C3 C3 C2 123.9(8) 2_566 . ?
C3 C3 H3 118.1 2_566 . ?
C2 C3 H3 118.1 . . ?
C4 O5 Y1 126.8(4) . . ?
C4 O6 Y1 163.5(5) . 2_665 ?
O6 C4 O5 124.3(6) . . ?
O6 C4 C5 118.7(5) . . ?
O5 C4 C5 117.0(5) . . ?
C5 C5 C4 123.6(8) 2_765 . ?
C5 C5 H5 118.2 2_765 . ?
C4 C5 H5 118.2 . . ?
Y1 O7 H7A 113.8 . . ?
Y1 O7 H7B 109.7 . . ?
H7A O7 H7B 124.3 . . ?
Y1 O8 H8A 117.1 . . ?
Y1 O8 H8B 115.6 . . ?
H8A O8 H8B 117.4 . . ?
H9A O9 H9B 102.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O6 2.280(5) 2_665 ?
Y1 O3 2.293(5) . ?
Y1 O5 2.318(5) . ?
Y1 O4 2.367(5) 2_676 ?
Y1 O2 2.421(4) 2_675 ?
Y1 O8 2.435(5) . ?
Y1 O7 2.439(5) . ?
Y1 O1 2.442(5) . ?
O1 C1 1.252(8) . ?
O2 C1 1.252(7) . ?
O2 Y1 2.421(4) 2_675 ?
C1 C1 1.547(12) 2_675 ?
O3 C2 1.262(8) . ?
O4 C2 1.257(8) . ?
O4 Y1 2.367(5) 2_676 ?
C2 C3 1.476(9) . ?
C3 C3 1.337(13) 2_566 ?
C3 H3 0.9300 . ?
O5 C4 1.255(7) . ?
O6 C4 1.247(8) . ?
O6 Y1 2.280(5) 2_665 ?
C4 C5 1.484(9) . ?
C5 C5 1.329(13) 2_765 ?
C5 H5 0.9300 . ?
O7 H7A 0.8426 . ?
O7 H7B 0.8383 . ?
O8 H8A 0.8495 . ?
O8 H8B 0.8503 . ?
O9 H9A 0.8901 . ?
O9 H9B 0.8684 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O9 0.84 2.41 3.06(3) 134.8 2_666
O7 H7B O8 0.84 2.62 3.131(7) 120.2 2_666
O9 H9B O4 0.87 2.13 2.90(4) 147.7 1_655
O8 H8A O4 0.85 2.57 3.360(7) 154.6 1_655
O8 H8B O2 0.85 1.92 2.751(7) 165.4 1_556
O9 H9A O9 0.89 1.87 2.60(7) 138.0 2_777
O9 H9A O1 0.89 2.36 3.08(3) 138.5 2_776
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Y1 O1 C1 86.4(5) 2_665 . . . ?
O3 Y1 O1 C1 17.7(6) . . . . ?
O5 Y1 O1 C1 -169.0(5) . . . . ?
O4 Y1 O1 C1 -82.1(5) 2_676 . . . ?
O2 Y1 O1 C1 0.0(4) 2_675 . . . ?
O8 Y1 O1 C1 -123.6(4) . . . . ?
O7 Y1 O1 C1 134.0(4) . . . . ?
Y1 O2 C1 O1 179.9(5) 2_675 . . . ?
Y1 O2 C1 C1 1.8(9) 2_675 . . 2_675 ?
Y1 O1 C1 O2 -178.9(5) . . . . ?
Y1 O1 C1 C1 -0.8(9) . . . 2_675 ?
O6 Y1 O3 C2 27(3) 2_665 . . . ?
O5 Y1 O3 C2 -78(3) . . . . ?
O4 Y1 O3 C2 176(3) 2_676 . . . ?
O2 Y1 O3 C2 106(3) 2_675 . . . ?
O8 Y1 O3 C2 -117(3) . . . . ?
O7 Y1 O3 C2 -43(3) . . . . ?
O1 Y1 O3 C2 89(3) . . . . ?
Y1 O4 C2 O3 -7.6(8) 2_676 . . . ?
Y1 O4 C2 C3 172.3(4) 2_676 . . . ?
Y1 O3 C2 O4 -168(2) . . . . ?
Y1 O3 C2 C3 12(3) . . . . ?
O4 C2 C3 C3 -4.5(12) . . . 2_566 ?
O3 C2 C3 C3 175.5(8) . . . 2_566 ?
O6 Y1 O5 C4 -8.0(5) 2_665 . . . ?
O3 Y1 O5 C4 96.1(5) . . . . ?
O4 Y1 O5 C4 -150.6(5) 2_676 . . . ?
O2 Y1 O5 C4 -91.0(5) 2_675 . . . ?
O8 Y1 O5 C4 134.5(5) . . . . ?
O7 Y1 O5 C4 60.8(5) . . . . ?
O1 Y1 O5 C4 -75.7(5) . . . . ?
Y1 O6 C4 O5 135.2(13) 2_665 . . . ?
Y1 O6 C4 C5 -44.6(18) 2_665 . . . ?
Y1 O5 C4 O6 -5.2(9) . . . . ?
Y1 O5 C4 C5 174.7(4) . . . . ?
O6 C4 C5 C5 -9.3(12) . . . 2_765 ?
O5 C4 C5 C5 170.9(8) . . . 2_765 ?
