#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506279.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_4506279
loop_
_publ_author_name
'Wang, Hao'
'Liu, Sui-Jun'
'Tian, Dan'
'Jia, Ji-Min'
'Hu, Tong-Liang'
_publ_section_title
;
 Temperature-Dependent Structures of Lanthanide Metal--Organic Frameworks
 Based on Furan-2,5-Dicarboxylate and Oxalate
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3263
_journal_paper_doi               10.1021/cg3004036
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C7 H6 O9 Nd,H2 O'
_chemical_formula_sum            'C7 H8 Nd O10'
_chemical_formula_weight         396.37
_chemical_name_systematic
; 
 ? 
;
_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                 108.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4128(15)
_cell_length_b                   9.771(2)
_cell_length_c                   15.395(5)
_cell_measurement_reflns_used    10062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.33
_cell_volume                     1058.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       ω
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9096
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.954
_exptl_absorpt_correction_T_max  0.4226
_exptl_absorpt_correction_T_min  0.3376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Higashi,1995
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1904
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0288
_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/[σ²(Fo²)+(0.0263P)²+2.3268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                1680
_reflns_number_total             1904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3004036_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4506279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
O7 O 0.7239(5) 0.5725(3) 0.5185(2) 0.0170(8) Uani 1 1 d .
Nd1 Nd 0.27586(4) 0.44470(3) 0.643399(18) 0.01246(10) Uani 1 1 d D
O1 O 0.1606(5) 0.6637(4) 0.5779(2) 0.0219(8) Uani 1 1 d .
O1W O 0.0068(5) 0.5288(4) 0.6944(3) 0.0221(9) Uani 1 1 d D
O2 O -0.0049(5) 0.6897(4) 0.4305(2) 0.0235(9) Uani 1 1 d .
O2W O 0.2372(5) 0.2770(4) 0.7616(3) 0.0302(10) Uani 1 1 d D
O3 O 0.3026(5) 0.9154(3) 0.5862(2) 0.0162(8) Uani 1 1 d .
O4 O 0.4793(5) 1.2512(3) 0.6415(2) 0.0181(8) Uani 1 1 d .
O5 O 0.5480(5) 1.0594(4) 0.7216(2) 0.0236(9) Uani 1 1 d .
O6 O 0.5551(5) 0.5488(4) 0.6141(2) 0.0222(8) Uani 1 1 d .
C1 C 0.1114(7) 0.7288(5) 0.5039(3) 0.0149(11) Uani 1 1 d .
C2 C 0.1902(7) 0.8672(5) 0.5038(3) 0.0153(11) Uani 1 1 d .
C3 C 0.1672(8) 0.9630(5) 0.4387(4) 0.0216(12) Uani 1 1 d .
H3 H 0.0996 0.9535 0.3769 0.026 Uiso 1 1 calc R
C4 C 0.2655(8) 1.0813(5) 0.4820(3) 0.0185(12) Uani 1 1 d .
H4 H 0.2728 1.1652 0.4548 0.022 Uiso 1 1 calc R
C5 C 0.3468(7) 1.0473(5) 0.5712(3) 0.0140(10) Uani 1 1 d .
C6 C 0.4665(7) 1.1239(5) 0.6507(4) 0.0156(11) Uani 1 1 d .
C7 C 0.5809(7) 0.5341(5) 0.5382(3) 0.0161(11) Uani 1 1 d .
O3W O 0.1496(6) 0.8222(4) 0.7419(3) 0.0307(10) Uani 1 1 d D
H1WA H -0.041(6) 0.461(4) 0.714(4) 0.046 Uiso 1 1 d D
H1WB H -0.081(5) 0.556(6) 0.647(2) 0.046 Uiso 1 1 d D
H2WB H 0.321(5) 0.228(5) 0.796(3) 0.046 Uiso 1 1 d D
H2WA H 0.129(4) 0.257(5) 0.768(4) 0.046 Uiso 1 1 d D
H3WA H 0.135(8) 0.795(6) 0.6895(18) 0.046 Uiso 1 1 d D
H3WB H 0.249(6) 0.795(6) 0.781(3) 0.046 Uiso 1 1 d D
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'
Nd Nd -0.1943 3.0179 '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
C7 O7 Nd1 119.3(3) . 3_666
O5 Nd1 O2 146.75(13) 2_646 3_566
O5 Nd1 O1 88.40(12) 2_646 .
O2 Nd1 O1 98.98(12) 3_566 .
O5 Nd1 O4 101.94(12) 2_646 1_545
O2 Nd1 O4 89.91(12) 3_566 1_545
O1 Nd1 O4 146.01(12) . 1_545
O5 Nd1 O6 72.68(13) 2_646 .
O2 Nd1 O6 140.57(12) 3_566 .
O1 Nd1 O6 76.40(13) . .
O4 Nd1 O6 76.05(12) 1_545 .
O5 Nd1 O1W 80.93(13) 2_646 .
O2 Nd1 O1W 72.17(13) 3_566 .
O1 Nd1 O1W 68.04(12) . .
O4 Nd1 O1W 145.15(12) 1_545 .
O6 Nd1 O1W 135.91(12) . .
O5 Nd1 O7 137.43(12) 2_646 3_666
O2 Nd1 O7 75.53(12) 3_566 3_666
O1 Nd1 O7 75.69(12) . 3_666
O4 Nd1 O7 74.94(11) 1_545 3_666
O6 Nd1 O7 65.32(11) . 3_666
O1W Nd1 O7 125.87(12) . 3_666
O5 Nd1 O2W 80.26(14) 2_646 .
O2 Nd1 O2W 73.49(13) 3_566 .
O1 Nd1 O2W 140.53(13) . .
O4 Nd1 O2W 73.45(12) 1_545 .
O6 Nd1 O2W 133.49(12) . .
O1W Nd1 O2W 72.87(13) . .
O7 Nd1 O2W 135.18(13) 3_666 .
C1 O1 Nd1 142.7(3) . .
Nd1 O1W H1WA 109(3) . .
Nd1 O1W H1WB 108(3) . .
H1WA O1W H1WB 104(4) . .
C1 O2 Nd1 147.7(3) . 3_566
Nd1 O2W H2WB 127(3) . .
Nd1 O2W H2WA 123(2) . .
H2WB O2W H2WA 110(4) . .
C2 O3 C5 106.1(4) . .
C6 O4 Nd1 134.4(3) . 1_565
C6 O5 Nd1 175.8(4) . 2_656
C7 O6 Nd1 120.4(3) . .
O2 C1 O1 126.0(5) . .
O2 C1 C2 116.3(4) . .
O1 C1 C2 117.6(5) . .
C3 C2 O3 110.5(4) . .
C3 C2 C1 133.0(5) . .
O3 C2 C1 116.3(4) . .
C2 C3 C4 106.9(5) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
C5 C4 C3 106.0(4) . .
C5 C4 H4 127.0 . .
C3 C4 H4 127.0 . .
C4 C5 O3 110.3(4) . .
C4 C5 C6 132.7(5) . .
O3 C5 C6 117.0(4) . .
O5 C6 O4 124.5(5) . .
O5 C6 C5 118.3(4) . .
O4 C6 C5 117.2(5) . .
O7 C7 O6 125.7(5) . .
O7 C7 C7 117.4(6) . 3_666
O6 C7 C7 116.8(6) . 3_666
H3WA O3W H3WB 114(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C7 1.248(6) .
O7 Nd1 2.499(3) 3_666
Nd1 O5 2.361(4) 2_646
Nd1 O2 2.370(4) 3_566
Nd1 O1 2.405(3) .
Nd1 O4 2.424(3) 1_545
Nd1 O6 2.471(4) .
Nd1 O1W 2.501(4) .
Nd1 O7 2.499(3) 3_666
Nd1 O2W 2.531(4) .
O1 C1 1.255(6) .
O1W H1WA 0.85(2) .
O1W H1WB 0.85(2) .
O2 C1 1.246(6) .
O2 Nd1 2.370(3) 3_566
O2W H2WB 0.831(19) .
O2W H2WA 0.858(19) .
O3 C2 1.363(6) .
O3 C5 1.367(6) .
O4 C6 1.259(6) .
O4 Nd1 2.424(3) 1_565
O5 C6 1.241(6) .
O5 Nd1 2.361(4) 2_656
O6 C7 1.251(6) .
C1 C2 1.473(7) .
C2 C3 1.343(7) .
C3 C4 1.416(7) .
C3 H3 0.9300 .
C4 C5 1.356(7) .
C4 H4 0.9300 .
C5 C6 1.470(7) .
C7 C7 1.542(10) 3_666
O3W H3WA 0.825(19) .
O3W H3WB 0.84(2) .
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_4
O5 Nd1 O1 C1 146.2(6) 2_646 .
O2 Nd1 O1 C1 -66.4(6) 3_566 .
O4 Nd1 O1 C1 37.0(7) 1_545 .
O6 Nd1 O1 C1 73.6(6) . .
O1W Nd1 O1 C1 -133.0(6) . .
O7 Nd1 O1 C1 6.0(5) 3_666 .
O2W Nd1 O1 C1 -141.3(5) . .
O5 Nd1 O6 C7 179.6(4) 2_646 .
O2 Nd1 O6 C7 -0.2(5) 3_566 .
O1 Nd1 O6 C7 -87.8(4) . .
O4 Nd1 O6 C7 72.1(4) 1_545 .
O1W Nd1 O6 C7 -124.4(4) . .
O7 Nd1 O6 C7 -7.5(3) 3_666 .
O2W Nd1 O6 C7 122.3(4) . .
Nd1 O2 C1 O1 27.7(10) 3_566 .
Nd1 O2 C1 C2 -149.1(5) 3_566 .
Nd1 O1 C1 O2 51.2(9) . .
Nd1 O1 C1 C2 -132.0(5) . .
C5 O3 C2 C3 1.4(6) . .
C5 O3 C2 C1 -175.5(4) . .
O2 C1 C2 C3 -2.3(9) . .
O1 C1 C2 C3 -179.4(6) . .
O2 C1 C2 O3 173.7(4) . .
O1 C1 C2 O3 -3.4(7) . .
O3 C2 C3 C4 -1.9(6) . .
C1 C2 C3 C4 174.2(5) . .
C2 C3 C4 C5 1.7(6) . .
C3 C4 C5 O3 -0.8(6) . .
C3 C4 C5 C6 179.8(5) . .
C2 O3 C5 C4 -0.3(5) . .
C2 O3 C5 C6 179.2(4) . .
Nd1 O5 C6 O4 -51(5) 2_656 .
Nd1 O5 C6 C5 129(5) 2_656 .
Nd1 O4 C6 O5 -101.9(6) 1_565 .
Nd1 O4 C6 C5 78.4(6) 1_565 .
C4 C5 C6 O5 -167.8(6) . .
O3 C5 C6 O5 12.8(7) . .
C4 C5 C6 O4 11.9(9) . .
O3 C5 C6 O4 -167.4(4) . .
Nd1 O7 C7 O6 -172.9(4) 3_666 .
Nd1 O7 C7 C7 5.3(7) 3_666 3_666
Nd1 O6 C7 O7 -173.9(4) . .
Nd1 O6 C7 C7 7.9(7) . 3_666
