#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/63/2216354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2216354
loop_
_publ_author_name
'He, Yong-Ke'
'Wang, Xiao-Fang'
'Zhang, Li-Tian'
'Han, Zheng-Bo'
'Ng, Seik Weng'
_publ_section_title
;
 Poly[[diaquatri-μ₄-succinato-dineodymium(III)] monohydrate]
;
_journal_coeditor_code           CI2484
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3019
_journal_page_last               m3019
_journal_paper_doi               10.1107/S1600536807057303
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Nd2 (C4 H4 O4)3 (H2 O)2], H2 O'
_chemical_formula_moiety         'C12 H16 Nd2 O14, H2 O'
_chemical_formula_sum            'C12 H18 Nd2 O15'
_chemical_formula_weight         690.74
_chemical_name_systematic
;
Poly[[diaquatri-μ₄-succinato-dineodymium(III)] monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.966(4)
_cell_length_b                   7.8761(9)
_cell_length_c                   13.9861(8)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      5.2
_cell_volume                     1889.0(5)
_computing_cell_refinement       'XSCANS (Bruker, 2000)'
_computing_data_collection       'XSCANS (Bruker, 2000)'
_computing_data_reduction        'XSCANS (Bruker, 2000)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       'ω-2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2342
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.514
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+5.3046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                1759
_reflns_number_total             1859
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2484.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216354
_cod_database_fobs_code          2216354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Nd Nd1 0.269282(10) 0.78357(2) 0.230560(14) 0.01147(10) Uani d . 1
O O1 0.1961(2) 0.7564(4) 0.3297(3) 0.0262(7) Uani d . 1
O O2 0.17965(17) 0.4808(3) 0.3430(2) 0.0255(6) Uani d . 1
O O3 0.18625(14) 0.4811(3) 0.6347(2) 0.0201(5) Uani d . 1
O O4 0.17029(17) 0.2677(3) 0.5265(2) 0.0201(6) Uani d . 1
O O5 0.40816(16) 0.7251(3) 0.3807(2) 0.0217(6) Uani d . 1
O O6 0.32606(13) 0.5160(3) 0.3399(2) 0.0181(5) Uani d . 1
O O1w 0.33554(16) 0.6094(3) 0.1495(2) 0.0234(6) Uani d . 1
H H11 0.3218 0.6460 0.0848 0.035 Uiso d R 1
H H12 0.3223 0.5059 0.1454 0.035 Uiso d R 1
O O2w 0.5000 0.5101(10) 0.2500 0.079(2) Uani d S 1
H H21 0.5203 0.5710 0.2206 0.118 Uiso d P 1
C C1 0.1697(2) 0.6327(4) 0.3572(3) 0.0167(7) Uani d . 1
C C2 0.1225(2) 0.6721(5) 0.4117(3) 0.0200(7) Uani d . 1
H H2A 0.0792 0.7448 0.3624 0.024 Uiso calc R 1
H H2B 0.1551 0.7350 0.4798 0.024 Uiso calc R 1
C C3 0.0903(2) 0.5144(5) 0.4397(3) 0.0184(7) Uani d . 1
H H3A 0.0508 0.5498 0.4563 0.022 Uiso calc R 1
H H3B 0.0655 0.4409 0.3750 0.022 Uiso calc R 1
C C4 0.15256(18) 0.4147(5) 0.5375(3) 0.0142(6) Uani d . 1
C C5 0.39642(19) 0.5743(5) 0.3931(3) 0.0158(7) Uani d . 1
C C6 0.4604(2) 0.4567(5) 0.4686(3) 0.0259(8) Uani d . 1
H H6A 0.4630 0.3639 0.4250 0.031 Uiso calc R 1
H H6B 0.4483 0.4088 0.5219 0.031 Uiso calc R 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Nd1 O6 4 4 75.74(9)
O2 Nd1 O3 4 7_566 76.80(9)
O6 Nd1 O3 4 7_566 69.35(9)
O2 Nd1 O1 4 . 143.84(10)
O6 Nd1 O1 4 . 74.43(10)
O3 Nd1 O1 7_566 . 73.88(10)
O2 Nd1 O6 4 . 131.05(9)
O6 Nd1 O6 4 . 152.50(3)
O3 Nd1 O6 7_566 . 107.01(8)
O1 Nd1 O6 . . 78.39(9)
O2 Nd1 O5 4 . 86.97(10)
O6 Nd1 O5 4 . 140.11(8)
O3 Nd1 O5 7_566 . 71.83(8)
O1 Nd1 O5 . . 103.28(11)
O6 Nd1 O5 . . 51.47(8)
O2 Nd1 O4 4 6_565 82.89(10)
O6 Nd1 O4 4 6_565 70.72(8)
O3 Nd1 O4 7_566 6_565 138.47(8)
O1 Nd1 O4 . 6_565 105.77(11)
O6 Nd1 O4 . 6_565 113.63(8)
O5 Nd1 O4 . 6_565 143.08(10)
O2 Nd1 O1w 4 . 73.82(9)
O6 Nd1 O1w 4 . 134.24(8)
O3 Nd1 O1w 7_566 . 133.01(9)
O1 Nd1 O1w . . 142.34(9)
O6 Nd1 O1w . . 69.04(8)
O5 Nd1 O1w . . 70.79(9)
O4 Nd1 O1w 6_565 . 72.30(9)
O2 Nd1 O3 4 6_565 127.75(9)
O6 Nd1 O3 4 6_565 103.59(8)
O3 Nd1 O3 7_566 6_565 153.22(2)
O1 Nd1 O3 . 6_565 79.34(9)
O6 Nd1 O3 . 6_565 66.82(8)
O5 Nd1 O3 . 6_565 115.27(8)
O4 Nd1 O3 6_565 6_565 50.33(8)
O1w Nd1 O3 . 6_565 70.94(9)
C1 O1 Nd1 . . 134.0(3)
C1 O2 Nd1 . 4_545 147.2(2)
C4 O3 Nd1 . 7_566 155.3(2)
C4 O3 Nd1 . 6_566 94.0(2)
Nd1 O3 Nd1 7_566 6_566 109.12(9)
C4 O4 Nd1 . 6_566 96.7(2)
C5 O5 Nd1 . . 94.9(2)
C5 O6 Nd1 . 4_545 152.6(2)
C5 O6 Nd1 . . 94.1(2)
Nd1 O6 Nd1 4_545 . 111.50(9)
Nd1 O1w H11 . . 109.5
Nd1 O1w H12 . . 109.5
H11 O1w H12 . . 109.5
O2 C1 O1 . . 124.7(3)
O2 C1 C2 . . 117.9(3)
O1 C1 C2 . . 117.4(3)
C1 C2 C3 . . 114.2(3)
C1 C2 H2A . . 108.7
C3 C2 H2A . . 108.7
C1 C2 H2B . . 108.7
C3 C2 H2B . . 108.7
H2A C2 H2B . . 107.6
C4 C3 C2 . . 113.1(3)
C4 C3 H3A . . 109.0
C2 C3 H3A . . 109.0
C4 C3 H3B . . 109.0
C2 C3 H3B . . 109.0
H3A C3 H3B . . 107.8
O4 C4 O3 . . 119.0(3)
O4 C4 C3 . . 121.7(3)
O3 C4 C3 . . 119.3(3)
O4 C4 Nd1 . 6_566 58.60(18)
O3 C4 Nd1 . 6_566 60.36(18)
C3 C4 Nd1 . 6_566 177.8(2)
O5 C5 O6 . . 119.2(3)
O5 C5 C6 . . 122.6(3)
O6 C5 C6 . . 118.1(3)
O5 C5 Nd1 . . 59.91(19)
O6 C5 Nd1 . . 59.57(17)
C6 C5 Nd1 . . 175.1(3)
C5 C6 C6 . 5_666 113.0(4)
C5 C6 H6A . . 109.0
C6 C6 H6A 5_666 . 109.0
C5 C6 H6B . . 109.0
C6 C6 H6B 5_666 . 109.0
H6A C6 H6B . . 107.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 O1 . 2.486(3) y
Nd1 O2 4 2.363(3) y
Nd1 O3 6_565 2.572(3) y
Nd1 O3 7_566 2.463(2) y
Nd1 O4 6_565 2.537(3) y
Nd1 O5 . 2.519(3) y
Nd1 O6 . 2.508(2) y
Nd1 O6 4 2.455(2) y
Nd1 O1w . 2.540(3) y
O1 C1 . 1.258(5) ?
O2 C1 . 1.245(4) ?
O2 Nd1 4_545 2.363(3) ?
O3 C4 . 1.278(4) ?
O3 Nd1 7_566 2.463(2) ?
O3 Nd1 6_566 2.572(3) ?
O4 C4 . 1.243(4) ?
O4 Nd1 6_566 2.537(3) ?
O5 C5 . 1.240(4) ?
O6 C5 . 1.291(4) ?
O6 Nd1 4_545 2.455(2) ?
O1w H11 . 0.85 ?
O1w H12 . 0.85 ?
O2w H21 . 0.86 ?
C1 C2 . 1.518(5) ?
C2 C3 . 1.538(5) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
C3 C4 . 1.513(5) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
C4 Nd1 6_566 2.952(3) ?
C5 C6 . 1.491(5) ?
C6 C6 5_666 1.522(7) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H12 O1 4_545 0.85 2.06 2.899(4) 168 yes
O1W H11 O4 4 0.85 1.90 2.709(4) 158 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 Nd1 O1 C1 4 . 175.0(3)
O6 Nd1 O1 C1 4 . 139.6(4)
O3 Nd1 O1 C1 7_566 . -147.9(4)
O6 Nd1 O1 C1 . . -36.2(4)
O5 Nd1 O1 C1 . . -81.6(4)
O4 Nd1 O1 C1 6_565 . 75.3(4)
O1w Nd1 O1 C1 . . -6.0(5)
O3 Nd1 O1 C1 6_565 . 32.1(4)
C5 Nd1 O1 C1 . . -58.6(4)
C4 Nd1 O1 C1 6_565 . 53.9(4)
Nd1 Nd1 O1 C1 4_545 . -2.3(3)
O2 Nd1 O5 C5 4 . -148.6(2)
O6 Nd1 O5 C5 4 . 147.99(19)
O3 Nd1 O5 C5 7_566 . 134.3(2)
O1 Nd1 O5 C5 . . 66.5(2)
O6 Nd1 O5 C5 . . 3.36(19)
O4 Nd1 O5 C5 6_565 . -74.7(3)
O1w Nd1 O5 C5 . . -74.7(2)
O3 Nd1 O5 C5 6_565 . -17.9(3)
C4 Nd1 O5 C5 6_565 . -40.4(3)
Nd1 Nd1 O5 C5 4_545 . -0.4(2)
O2 Nd1 O6 C5 4 . 35.2(2)
O6 Nd1 O6 C5 4 . -129.7(2)
O3 Nd1 O6 C5 7_566 . -51.89(19)
O1 Nd1 O6 C5 . . -120.8(2)
O5 Nd1 O6 C5 . . -3.23(19)
O4 Nd1 O6 C5 6_565 . 136.87(19)
O1w Nd1 O6 C5 . . 78.41(19)
O3 Nd1 O6 C5 6_565 . 155.9(2)
C4 Nd1 O6 C5 6_565 . 146.4(2)
Nd1 Nd1 O6 C5 4_545 . 169.9(2)
O2 Nd1 O6 Nd1 4 4_545 -134.70(11)
O6 Nd1 O6 Nd1 4 4_545 60.36(18)
O3 Nd1 O6 Nd1 7_566 4_545 138.18(10)
O1 Nd1 O6 Nd1 . 4_545 69.23(11)
O5 Nd1 O6 Nd1 . 4_545 -173.16(16)
O4 Nd1 O6 Nd1 6_565 4_545 -33.06(13)
O1w Nd1 O6 Nd1 . 4_545 -91.53(11)
O3 Nd1 O6 Nd1 6_565 4_545 -14.02(9)
C5 Nd1 O6 Nd1 . 4_545 -169.9(2)
C4 Nd1 O6 Nd1 6_565 4_545 -23.57(11)
Nd1 O2 C1 O1 4_545 . -4.1(8)
Nd1 O2 C1 C2 4_545 . 176.0(3)
Nd1 O1 C1 O2 . . 4.1(6)
Nd1 O1 C1 C2 . . -176.0(3)
O2 C1 C2 C3 . . -1.8(5)
O1 C1 C2 C3 . . 178.3(3)
C1 C2 C3 C4 . . 72.9(4)
Nd1 O4 C4 O3 6_566 . 0.5(3)
Nd1 O4 C4 C3 6_566 . -177.4(3)
Nd1 O3 C4 O4 7_566 . 159.2(4)
Nd1 O3 C4 O4 6_566 . -0.5(3)
Nd1 O3 C4 C3 7_566 . -22.8(7)
Nd1 O3 C4 C3 6_566 . 177.4(3)
Nd1 O3 C4 Nd1 7_566 6_566 159.8(6)
C2 C3 C4 O4 . . -115.1(4)
C2 C3 C4 O3 . . 67.0(4)
Nd1 O5 C5 O6 . . -5.9(3)
Nd1 O5 C5 C6 . . 175.1(3)
Nd1 O6 C5 O5 4_545 . 165.2(3)
Nd1 O6 C5 O5 . . 5.9(3)
Nd1 O6 C5 C6 4_545 . -15.7(6)
Nd1 O6 C5 C6 . . -175.0(3)
