#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311165.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_4311165
loop_
_publ_author_name
'Subhadip Neogi'
'G. Savitha'
'Parimal K. Bharadwaj'
_publ_section_title
;
 Structure of Discrete (H2O)12 Clusters Present in the Cavity of Polymeric
 Interlinked Metallocycles of Nd(III) or Gd(III) and a Podand Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3771
_journal_page_last               3773
_journal_paper_doi               10.1021/ic0495618
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C28 H37 N Nd O17'
_chemical_formula_sum            'C28 H37 N Nd O17'
_chemical_formula_weight         803.83
_chemical_name_systematic
;
 ?
;
_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                95.367(2)
_cell_angle_beta                 103.259(2)
_cell_angle_gamma                108.532(3)
_cell_formula_units_Z            2
_cell_length_a                   10.888(3)
_cell_length_b                   11.638(3)
_cell_length_c                   13.793(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     1586.5(7)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10635
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    1.717
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular parallelopiped'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+3.8509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                7308
_reflns_number_total             7561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0495618rom20040404_080710_1.cif
_cod_data_source_block           Compound1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1586.5(6)
_cod_database_code               4311165
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.783396(14) 0.468794(13) 0.567423(10) 0.01536(5) Uani 1 1 d . . .
O1 O 1.2049(2) 1.0623(2) 1.06308(17) 0.0265(5) Uani 1 1 d . . .
O2 O 0.5527(3) 0.1734(2) 1.05415(18) 0.0293(5) Uani 1 1 d . . .
O3 O 0.6456(2) 0.6475(2) -0.01098(16) 0.0263(5) Uani 1 1 d . . .
O4 O 0.4806(3) 0.1485(2) 0.58402(19) 0.0366(6) Uani 1 1 d . . .
H4 H 0.4899 0.1662 0.5294 0.055 Uiso 1 1 calc R . .
O5 O 0.6581(3) 0.3221(2) 0.64255(19) 0.0386(6) Uani 1 1 d . . .
O6 O 0.8689(2) 0.5614(2) 0.75177(16) 0.0245(4) Uani 1 1 d . . .
O7 O 0.9280(3) 0.6836(2) 0.64508(18) 0.0337(6) Uani 1 1 d . . .
O8 O 0.8331(2) 0.5627(2) 0.43404(17) 0.0278(5) Uani 1 1 d . . .
O9 O 0.9870(2) 0.4411(2) 0.61453(18) 0.0302(5) Uani 1 1 d . . .
O10 O 0.5597(2) 0.3967(2) 0.44322(17) 0.0260(5) Uani 1 1 d . . .
O11 O 0.6449(2) 0.5885(2) 0.59510(17) 0.0256(5) Uani 1 1 d . . .
N1 N 0.5779(3) 0.7525(2) -0.18041(19) 0.0220(5) Uani 1 1 d . . .
C1 C 0.5783(4) 0.6227(3) -0.1878(2) 0.0270(6) Uani 1 1 d . . .
H1A H 0.4906 0.5667 -0.1878 0.032 Uiso 1 1 calc R . .
H1B H 0.5968 0.5983 -0.2506 0.032 Uiso 1 1 calc R . .
C2 C 0.6844(4) 0.6154(3) -0.0992(2) 0.0290(7) Uani 1 1 d . . .
H2A H 0.6877 0.5328 -0.1038 0.035 Uiso 1 1 calc R . .
H2B H 0.7724 0.6726 -0.0972 0.035 Uiso 1 1 calc R . .
C3 C 0.7180(3) 0.6336(3) 0.0805(2) 0.0228(6) Uani 1 1 d . . .
C4 C 0.8324(3) 0.6019(3) 0.0939(2) 0.0278(7) Uani 1 1 d . . .
H4 H 0.8676 0.5915 0.0397 0.033 Uiso 1 1 calc R . .
C5 C 0.8941(3) 0.5857(3) 0.1893(2) 0.0259(6) Uani 1 1 d . . .
H5 H 0.9714 0.5654 0.1988 0.031 Uiso 1 1 calc R . .
C6 C 0.6667(3) 0.6532(3) 0.1619(2) 0.0242(6) Uani 1 1 d . . .
H6 H 0.5918 0.6774 0.1531 0.029 Uiso 1 1 calc R . .
C7 C 0.7294(3) 0.6360(3) 0.2565(2) 0.0225(6) Uani 1 1 d . . .
H7 H 0.6959 0.6489 0.3112 0.027 Uiso 1 1 calc R . .
C8 C 0.8411(3) 0.5998(3) 0.2705(2) 0.0208(6) Uani 1 1 d . . .
C9 C 0.9010(3) 0.5724(3) 0.3714(2) 0.0223(6) Uani 1 1 d . . .
C10 C 0.4384(3) 0.7565(3) -0.2204(2) 0.0278(7) Uani 1 1 d . . .
H10A H 0.3900 0.6951 -0.2813 0.033 Uiso 1 1 calc R . .
H10B H 0.4443 0.8370 -0.2369 0.033 Uiso 1 1 calc R . .
C11 C 0.6348(3) 0.2690(4) 1.1395(2) 0.0306(7) Uani 1 1 d . . .
H11A H 0.6423 0.3497 1.1227 0.037 Uiso 1 1 calc R . .
H11B H 0.7244 0.2652 1.1616 0.037 Uiso 1 1 calc R . .
C12 C 0.5659(3) 0.1912(3) 0.9595(2) 0.0255(6) Uani 1 1 d . . .
C13 C 0.6684(3) 0.2862(3) 0.9415(2) 0.0265(6) Uani 1 1 d . . .
H13 H 0.7351 0.3426 0.9951 0.032 Uiso 1 1 calc R . .
C14 C 0.6700(3) 0.2958(3) 0.8418(2) 0.0255(6) Uani 1 1 d . . .
H14 H 0.7392 0.3584 0.8291 0.031 Uiso 1 1 calc R . .
C15 C 0.4662(3) 0.1056(3) 0.8794(3) 0.0272(6) Uani 1 1 d . . .
H15 H 0.3991 0.0409 0.8922 0.033 Uiso 1 1 calc R . .
C16 C 0.4681(3) 0.1180(3) 0.7808(2) 0.0263(6) Uani 1 1 d . . .
H16 H 0.4008 0.0622 0.7271 0.032 Uiso 1 1 calc R . .
C17 C 0.5699(3) 0.2133(3) 0.7612(2) 0.0246(6) Uani 1 1 d . . .
C18 C 0.5691(4) 0.2286(3) 0.6543(2) 0.0279(7) Uani 1 1 d . . .
C19 C 0.6791(3) 0.8311(3) -0.2273(2) 0.0243(6) Uani 1 1 d . . .
H19A H 0.6344 0.8361 -0.2954 0.029 Uiso 1 1 calc R . .
H19B H 0.7467 0.7944 -0.2313 0.029 Uiso 1 1 calc R . .
C20 C 1.2545(3) 1.0416(3) 1.1636(2) 0.0261(6) Uani 1 1 d . . .
H20A H 1.3190 0.9999 1.1650 0.031 Uiso 1 1 calc R . .
H20B H 1.1812 0.9923 1.1876 0.031 Uiso 1 1 calc R . .
C21 C 1.1409(3) 0.9620(3) 0.9865(2) 0.0238(6) Uani 1 1 d . . .
C22 C 1.1016(3) 0.8414(3) 1.0027(2) 0.0251(6) Uani 1 1 d . . .
H22 H 1.1191 0.8245 1.0680 0.030 Uiso 1 1 calc R . .
C23 C 1.0354(3) 0.7460(3) 0.9196(2) 0.0242(6) Uani 1 1 d . . .
H23 H 1.0085 0.6649 0.9299 0.029 Uiso 1 1 calc R . .
C24 C 1.1153(3) 0.9877(3) 0.8888(2) 0.0272(6) Uani 1 1 d . . .
H24 H 1.1420 1.0689 0.8786 0.033 Uiso 1 1 calc R . .
C25 C 1.0497(3) 0.8919(3) 0.8067(2) 0.0269(6) Uani 1 1 d . . .
H25 H 1.0329 0.9089 0.7414 0.032 Uiso 1 1 calc R . .
C26 C 1.0089(3) 0.7699(3) 0.8217(2) 0.0241(6) Uani 1 1 d . . .
C27 C 0.9317(3) 0.6653(3) 0.7346(2) 0.0245(6) Uani 1 1 d . . .
C28 C 0.5237(3) 0.5557(3) 0.5441(2) 0.0211(6) Uani 1 1 d . . .
OW1 O 0.5244(4) 0.0934(3) 0.4041(2) 0.0453(7) Uani 1 1 d . . .
H1W1 H 0.6163 0.1229 0.4138 0.054 Uiso 1 1 d . . .
H2W2 H 0.4908 0.0130 0.3950 0.054 Uiso 1 1 d . . .
OW2 O 0.7591(3) 0.2882(3) 0.4539(2) 0.0397(6) Uani 1 1 d . . .
H1W2 H 0.8230 0.2561 0.4672 0.048 Uiso 1 1 d . . .
H2W2 H 0.6784 0.2184 0.4342 0.048 Uiso 1 1 d . . .
OW3 O 0.9428(3) 0.1757(3) 0.4778(3) 0.0502(8) Uani 1 1 d . . .
H1W3 H 0.9419 0.0830 0.4553 0.060 Uiso 1 1 d . . .
H2W3 H 1.0033 0.2247 0.4383 0.060 Uiso 1 1 d . . .
OW4 O 1.0947(5) 0.9214(4) 0.3368(3) 0.0737(11) Uani 1 1 d . . .
H1W4 H 1.1679 1.0089 0.3813 0.088 Uiso 1 1 d . . .
H2W4 H 1.0832 0.8461 0.3754 0.088 Uiso 1 1 d . . .
OW6 O 1.1501(4) 1.0623(3) 0.6217(3) 0.0627(9) Uani 1 1 d . . .
H1W6 H 1.1797 1.0866 0.5582 0.075 Uiso 1 1 d . . .
H2W6 H 1.0747 1.1051 0.6336 0.075 Uiso 1 1 d . . .
OW5 O 0.7552(4) 0.8413(3) 0.5399(3) 0.0621(9) Uani 1 1 d . . .
H1W5 H 0.6606 0.8345 0.4862 0.075 Uiso 1 1 d . . .
H2W5 H 0.7622 0.7558 0.5567 0.075 Uiso 1 1 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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O9 Nd1 O8 93.57(9) . . ?
O9 Nd1 O5 100.05(10) . . ?
O8 Nd1 O5 155.21(9) . . ?
O9 Nd1 OW2 74.84(9) . . ?
O8 Nd1 OW2 81.98(10) . . ?
O5 Nd1 OW2 81.75(11) . . ?
O9 Nd1 O11 148.15(8) . . ?
O8 Nd1 O11 91.99(8) . . ?
O5 Nd1 O11 87.29(10) . . ?
OW2 Nd1 O11 137.00(9) . . ?
O9 Nd1 O10 145.45(8) . . ?
O8 Nd1 O10 78.64(9) . . ?
O5 Nd1 O10 78.41(9) . . ?
OW2 Nd1 O10 70.76(9) . . ?
O11 Nd1 O10 66.32(8) . . ?
O9 Nd1 O7 81.07(10) . . ?
O8 Nd1 O7 74.86(9) . . ?
O5 Nd1 O7 127.51(9) . . ?
OW2 Nd1 O7 145.26(10) . . ?
O11 Nd1 O7 70.21(9) . . ?
O10 Nd1 O7 127.51(9) . . ?
O9 Nd1 O6 77.09(8) . . ?
O8 Nd1 O6 127.32(8) . . ?
O5 Nd1 O6 76.28(8) . . ?
OW2 Nd1 O6 140.41(8) . . ?
O11 Nd1 O6 74.66(8) . . ?
O10 Nd1 O6 133.98(7) . . ?
O7 Nd1 O6 52.56(7) . . ?
O9 Nd1 C27 77.54(9) . . ?
O8 Nd1 C27 101.14(10) . . ?
O5 Nd1 C27 101.97(10) . . ?
OW2 Nd1 C27 152.35(9) . . ?
O11 Nd1 C27 70.62(9) . . ?
O10 Nd1 C27 136.88(8) . . ?
O7 Nd1 C27 26.33(8) . . ?
O6 Nd1 C27 26.22(8) . . ?
C21 O1 C20 118.2(3) . . ?
C12 O2 C11 118.6(3) . . ?
C3 O3 C2 117.2(3) . . ?
C18 O5 Nd1 161.7(2) . . ?
C27 O6 Nd1 92.45(18) . . ?
C27 O7 Nd1 93.8(2) . . ?
C9 O8 Nd1 144.9(2) . . ?
C9 O9 Nd1 172.4(2) 2_766 . ?
C28 O10 Nd1 118.85(19) 2_666 . ?
C28 O11 Nd1 120.94(19) . . ?
C19 N1 C1 111.7(2) . . ?
C19 N1 C10 112.9(2) . . ?
C1 N1 C10 112.3(3) . . ?
C2 C1 N1 109.6(3) . . ?
O3 C2 C1 105.7(3) . . ?
O3 C3 C4 124.6(3) . . ?
O3 C3 C6 114.7(3) . . ?
C4 C3 C6 120.8(3) . . ?
C3 C4 C5 119.4(3) . . ?
C8 C5 C4 120.6(3) . . ?
C7 C6 C3 118.9(3) . . ?
C8 C7 C6 121.0(3) . . ?
C7 C8 C5 119.1(3) . . ?
C7 C8 C9 120.2(3) . . ?
C5 C8 C9 120.7(3) . . ?
O8 C9 O9 125.2(3) . 2_766 ?
O8 C9 C8 116.9(3) . . ?
O9 C9 C8 117.8(3) 2_766 . ?
N1 C10 C11 108.3(3) . 2_666 ?
O2 C11 C10 104.3(3) . 2_666 ?
O2 C12 C13 124.3(3) . . ?
O2 C12 C15 114.9(3) . . ?
C13 C12 C15 120.8(3) . . ?
C12 C13 C14 119.0(3) . . ?
C17 C14 C13 121.0(3) . . ?
C16 C15 C12 119.3(3) . . ?
C15 C16 C17 120.6(3) . . ?
C14 C17 C16 119.2(3) . . ?
C14 C17 C18 120.3(3) . . ?
C16 C17 C18 120.4(3) . . ?
O4 C18 O5 125.1(3) . . ?
O4 C18 C17 118.0(3) . . ?
O5 C18 C17 116.9(3) . . ?
N1 C19 C20 109.4(2) . 2_776 ?
O1 C20 C19 104.4(3) . 2_776 ?
O1 C21 C22 123.5(3) . . ?
O1 C21 C24 115.8(3) . . ?
C22 C21 C24 120.7(3) . . ?
C21 C22 C23 119.0(3) . . ?
C26 C23 C22 121.1(3) . . ?
C25 C24 C21 119.7(3) . . ?
C24 C25 C26 120.3(3) . . ?
C23 C26 C25 119.2(3) . . ?
C23 C26 C27 119.5(3) . . ?
C25 C26 C27 121.2(3) . . ?
O6 C27 O7 121.2(3) . . ?
O6 C27 C26 119.3(3) . . ?
O7 C27 C26 119.5(3) . . ?
O6 C27 Nd1 61.33(16) . . ?
O7 C27 Nd1 59.90(17) . . ?
C26 C27 Nd1 179.2(2) . . ?
O10 C28 O11 126.8(3) 2_666 . ?
O10 C28 C28 117.6(3) 2_666 2_666 ?
O11 C28 C28 115.6(3) . 2_666 ?
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
Nd1 O9 2.296(3) . ?
Nd1 O8 2.309(2) . ?
Nd1 O5 2.313(3) . ?
Nd1 OW2 2.404(3) . ?
Nd1 O11 2.421(2) . ?
Nd1 O10 2.468(2) . ?
Nd1 O7 2.470(3) . ?
Nd1 O6 2.502(2) . ?
Nd1 C27 2.849(3) . ?
O1 C21 1.370(4) . ?
O1 C20 1.440(4) . ?
O2 C12 1.373(4) . ?
O2 C11 1.436(4) . ?
O3 C3 1.379(4) . ?
O3 C2 1.431(4) . ?
O4 C18 1.253(4) . ?
O5 C18 1.258(4) . ?
O6 C27 1.260(4) . ?
O7 C27 1.266(4) . ?
O8 C9 1.251(4) . ?
O9 C9 1.252(4) 2_766 ?
O10 C28 1.240(4) 2_666 ?
O11 C28 1.259(4) . ?
N1 C19 1.505(4) . ?
N1 C1 1.506(4) . ?
N1 C10 1.509(4) . ?
C1 C2 1.506(5) . ?
C3 C4 1.386(5) . ?
C3 C6 1.395(4) . ?
C4 C5 1.392(4) . ?
C5 C8 1.392(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.389(4) . ?
C8 C9 1.504(4) . ?
C9 O9 1.252(4) 2_766 ?
C10 C11 1.514(4) 2_666 ?
C11 C10 1.514(4) 2_666 ?
C12 C13 1.387(5) . ?
C12 C15 1.396(5) . ?
C13 C14 1.393(4) . ?
C14 C17 1.387(5) . ?
C15 C16 1.386(5) . ?
C16 C17 1.394(5) . ?
C17 C18 1.500(4) . ?
C19 C20 1.508(4) 2_776 ?
C20 C19 1.508(4) 2_776 ?
C21 C22 1.386(5) . ?
C21 C24 1.394(4) . ?
C22 C23 1.393(4) . ?
C23 C26 1.389(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.396(5) . ?
C26 C27 1.498(4) . ?
C28 O10 1.240(4) 2_666 ?
C28 C28 1.554(6) 2_666 ?
