#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:48:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179264 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318401.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_4318401
loop_
_publ_author_name
'R. Vaidhyanathan'
'Srinivasan Natarajan'
'C. N. R. Rao'
_publ_section_title
;
 Three-Dimensional Open-Framework Neodymium Oxalates with Organic
 Functional Groups Protruding in 12-Member Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4496
_journal_page_last               4501
_journal_paper_doi               10.1021/ic020197r
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C9 H14 N2 Nd O10'
_chemical_formula_weight         454.46
_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
_cell_angle_alpha                109.388(2)
_cell_angle_beta                 98.5080(10)
_cell_angle_gamma                102.361(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6222(9)
_cell_length_b                   9.5683(10)
_cell_length_c                   9.5712(10)
_cell_measurement_temperature    293(2)
_cell_volume                     706.73(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3031
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.642946
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.893
_refine_ls_goodness_of_fit_obs   0.864
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.893
_refine_ls_restrained_S_obs      0.865
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         2.800
_refine_ls_shift/esd_mean        0.116
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1298
_refine_ls_wR_factor_obs         0.1150
_reflns_number_observed          1730
_reflns_number_total             2033
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020197r_2.cif
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318401
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nd1 Nd 0.16140(6) 0.22834(5) 0.34985(5) 0.0226(2) Uani 1 d . .
O1 O 0.0976(9) 0.1989(8) 0.0795(7) 0.034(2) Uani 1 d . .
O2 O 0.2039(8) 0.0678(8) 0.4985(8) 0.033(2) Uani 1 d . .
O3 O 0.3440(8) 0.4651(8) 0.3453(8) 0.035(2) Uani 1 d . .
O4 O -0.0176(9) 0.3920(8) 0.3103(7) 0.035(2) Uani 1 d . .
O5 O 0.4315(8) 0.3403(8) 0.5440(8) 0.034(2) Uani 1 d . .
O6 O 0.1382(8) 0.4280(8) 0.5882(7) 0.032(2) Uani 1 d . .
O7 O 0.3597(10) 0.1068(10) 0.2318(9) 0.049(2) Uani 1 d . .
O8 O -0.0836(8) 0.1220(8) 0.4320(8) 0.033(2) Uani 1 d . .
O9 O -0.0013(9) -0.0400(8) 0.1653(7) 0.035(2) Uani 1 d . .
C12 C 0.0286(12) 0.0699(11) -0.0233(11) 0.027(2) Uani 1 d . .
C14 C -0.0826(11) 0.0164(10) 0.4807(10) 0.024(2) Uani 1 d . .
C13 C 0.4749(11) 0.5356(11) 0.4420(11) 0.025(2) Uani 1 d . .
C11 C 0.0448(12) 0.5123(11) 0.5805(11) 0.028(2) Uani 1 d . .
O100 O 0.0808(11) -0.6552(9) -0.1680(8) 0.049(2) Uani 1 d . .
N2 N 0.4789(34) -0.3630(43) 0.0654(34) 0.264(17) Uani 1 d . .
C3 C 0.2187(14) -0.4283(12) 0.1285(11) 0.031(2) Uani 1 d . .
C2 C 0.3447(20) -0.3045(18) 0.1298(14) 0.065(4) Uani 1 d . .
C1 C 0.3754(19) -0.1656(16) 0.2794(15) 0.058(4) Uani 1 d . .
N1 N 0.5113(14) -0.0403(14) 0.3011(13) 0.067(3) Uani 1 d . .
C50 C 0.4923(17) 0.0917(17) 0.2740(17) 0.064(4) Uani 1 d D .
C2A C 0.3374(37) -0.2869(36) -0.0145(34) 0.161(10) Uiso 1 d . .
C51 C 0.6277(39) 0.2325(35) 0.2797(52) 0.291(17) Uiso 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'
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
O1 Nd1 O2 138.3(2) . . ?
O1 Nd1 O7 73.5(2) . . ?
O2 Nd1 O7 79.2(2) . . ?
O1 Nd1 O3 75.7(2) . . ?
O2 Nd1 O3 131.4(2) . . ?
O7 Nd1 O3 82.7(3) . . ?
O1 Nd1 O4 69.4(2) . . ?
O2 Nd1 O4 140.3(2) . . ?
O7 Nd1 O4 139.8(2) . . ?
O3 Nd1 O4 73.7(2) . . ?
O1 Nd1 O8 112.7(2) . . ?
O2 Nd1 O8 65.2(2) . . ?
O7 Nd1 O8 131.7(2) . . ?
O3 Nd1 O8 145.4(2) . . ?
O4 Nd1 O8 78.3(2) . . ?
O1 Nd1 O6 132.1(2) . . ?
O2 Nd1 O6 88.1(2) . . ?
O7 Nd1 O6 142.3(3) . . ?
O3 Nd1 O6 79.4(2) . . ?
O4 Nd1 O6 64.5(2) . . ?
O8 Nd1 O6 70.4(2) . . ?
O1 Nd1 O5 129.8(2) . . ?
O2 Nd1 O5 67.4(2) . . ?
O7 Nd1 O5 72.6(3) . . ?
O3 Nd1 O5 64.2(2) . . ?
O4 Nd1 O5 121.9(2) . . ?
O8 Nd1 O5 117.4(2) . . ?
O6 Nd1 O5 69.7(2) . . ?
O1 Nd1 O9 65.1(2) . . ?
O2 Nd1 O9 77.4(2) . . ?
O7 Nd1 O9 73.8(3) . . ?
O3 Nd1 O9 138.6(2) . . ?
O4 Nd1 O9 103.3(2) . . ?
O8 Nd1 O9 67.6(2) . . ?
O6 Nd1 O9 137.8(2) . . ?
O5 Nd1 O9 134.8(2) . . ?
C12 O1 Nd1 120.9(6) . . ?
C14 O2 Nd1 119.9(6) 2_556 . ?
C13 O3 Nd1 121.2(6) . . ?
C11 O4 Nd1 120.9(6) 2_566 . ?
C13 O5 Nd1 120.3(6) 2_666 . ?
C11 O6 Nd1 120.3(6) . . ?
C50 O7 Nd1 137.2(9) . . ?
C14 O8 Nd1 118.6(6) . . ?
C12 O9 Nd1 119.5(6) 2 . ?
O1 C12 O9 126.0(9) . 2 ?
O1 C12 C12 118.3(10) . 2 ?
O9 C12 C12 115.7(11) 2 2 ?
O8 C14 O2 126.5(9) . 2_556 ?
O8 C14 C14 117.4(10) . 2_556 ?
O2 C14 C14 116.0(10) 2_556 2_556 ?
O5 C13 O3 126.2(9) 2_666 . ?
O5 C13 C13 116.6(10) 2_666 2_666 ?
O3 C13 C13 117.2(10) . 2_666 ?
O4 C11 O6 125.8(9) 2_566 . ?
O4 C11 C11 118.1(10) 2_566 2_566 ?
O6 C11 C11 116.0(11) . 2_566 ?
C2 N2 C2A 51.6(15) . . ?
C3 C2 C2A 114.7(17) . . ?
C3 C2 N2 110.8(18) . . ?
C2A C2 N2 72.8(18) . . ?
C3 C2 C1 108.8(11) . . ?
C2A C2 C1 121.8(17) . . ?
N2 C2 C1 124.0(16) . . ?
N1 C1 C2 113.9(13) . . ?
C1 N1 C50 122.0(11) . . ?
O7 C50 C51 108.9(20) . . ?
O7 C50 N1 122.5(12) . . ?
C51 C50 N1 128.5(20) . . ?
C2 C2A N2 55.5(16) . . ?
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 O1 2.471(6) . ?
Nd1 O2 2.461(6) . ?
Nd1 O7 2.470(8) . ?
Nd1 O3 2.484(6) . ?
Nd1 O4 2.496(7) . ?
Nd1 O8 2.494(7) . ?
Nd1 O6 2.510(7) . ?
Nd1 O5 2.521(6) . ?
Nd1 O9 2.529(7) . ?
O1 C12 1.246(12) . ?
O2 C14 1.261(11) 2_556 ?
O3 C13 1.239(11) . ?
O4 C11 1.231(11) 2_566 ?
O5 C13 1.237(11) 2_666 ?
O6 C11 1.267(11) . ?
O7 C50 1.21(2) . ?
O8 C14 1.246(11) . ?
O9 C12 1.266(11) 2 ?
C12 O9 1.266(11) 2 ?
C12 C12 1.55(2) 2 ?
C14 O2 1.261(11) 2_556 ?
C14 C14 1.54(2) 2_556 ?
C13 O5 1.237(11) 2_666 ?
C13 C13 1.54(2) 2_666 ?
C11 O4 1.231(11) 2_566 ?
C11 C11 1.53(2) 2_566 ?
N2 C2 1.51(3) . ?
N2 C2A 1.75(4) . ?
C3 C2 1.42(2) . ?
C2 C2A 1.44(3) . ?
C2 C1 1.54(2) . ?
C1 N1 1.42(2) . ?
N1 C50 1.41(2) . ?
C50 C51 1.562(11) . ?
