#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205044.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_7205044
loop_
_publ_author_name
'Thirumurugan, A.'
'Pati, Swapan K.'
'Green, Mark A.'
'Natarajan, Srinivasan'
_publ_section_title
;
 Observation of tancoite-like chains in a one-dimensional metal?organic
 polymer
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2937
_journal_paper_doi               10.1039/b310778g
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'C21 H14 Nd O7'
_chemical_formula_weight         522.56
_chemical_name_systematic
;
 ?
;
_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                 103.9500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9868(6)
_cell_length_b                   21.5521(7)
_cell_length_c                   8.3162(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3650.6(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'Siemens 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART-CCD'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7631
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.888
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.618872
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0216
_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)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                2172
_reflns_number_total             2624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310778g.txt
_cod_data_source_block           Compound_I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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' tag value 'MonoclinicMonoclinic' was
replaced with 'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205044
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_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 0.0000 0.287358(10) 0.2500 0.02168(11) Uani 1 2 d S . .
Nd2 Nd 0.0000 0.206239(10) -0.2500 0.02169(11) Uani 1 2 d S . .
O1 O 0.07012(12) 0.20786(9) 0.3785(3) 0.0305(6) Uani 1 1 d . . .
O2 O 0.03342(13) 0.35609(10) 0.4996(3) 0.0364(6) Uani 1 1 d . . .
O3 O 0.06025(11) 0.24603(10) 0.0473(3) 0.0299(6) Uani 1 1 d . . .
O4 O 0.09402(15) 0.36151(14) 0.2372(4) 0.0533(8) Uani 1 1 d D . .
O5 O 0.05278(13) 0.14727(10) -0.4205(3) 0.0391(7) Uani 1 1 d . . .
O6 O 0.09615(13) 0.16248(11) -0.0531(3) 0.0435(7) Uani 1 1 d . . .
O7 O 0.06620(12) 0.29054(9) -0.2914(3) 0.0322(6) Uani 1 1 d . . .
C1 C 0.10418(18) 0.20446(15) 0.0527(5) 0.0291(9) Uani 1 1 d . . .
C2 C 0.16904(19) 0.20875(15) 0.1781(5) 0.0317(9) Uani 1 1 d . . .
C3 C 0.2091(2) 0.25926(19) 0.1652(5) 0.0435(10) Uani 1 1 d . . .
H1 H 0.1936 0.2904 0.0884 0.052 Uiso 1 1 calc R . .
C4 C 0.2727(2) 0.2630(2) 0.2679(6) 0.0529(12) Uani 1 1 d . . .
H2 H 0.3000 0.2960 0.2573 0.063 Uiso 1 1 calc R . .
C5 C 0.2942(2) 0.2182(2) 0.3831(6) 0.0545(13) Uani 1 1 d . . .
H3 H 0.3358 0.2212 0.4537 0.065 Uiso 1 1 calc R . .
C6 C 0.25472(19) 0.1685(2) 0.3957(5) 0.0455(11) Uani 1 1 d . . .
H4 H 0.2705 0.1382 0.4749 0.055 Uiso 1 1 calc R . .
C7 C 0.19165(17) 0.16189(16) 0.2938(4) 0.0311(9) Uani 1 1 d . . .
C8 C 0.15439(18) 0.10416(16) 0.3094(4) 0.0324(9) Uani 1 1 d . . .
C9 C 0.1786(2) 0.04794(18) 0.2604(5) 0.0487(12) Uani 1 1 d . . .
H5 H 0.2151 0.0489 0.2155 0.058 Uiso 1 1 calc R . .
C10 C 0.1496(3) -0.00813(19) 0.2771(6) 0.0581(13) Uani 1 1 d . . .
H6 H 0.1665 -0.0445 0.2434 0.070 Uiso 1 1 calc R . .
C11 C 0.0956(3) -0.01052(18) 0.3439(5) 0.0552(13) Uani 1 1 d . . .
H7 H 0.0750 -0.0481 0.3527 0.066 Uiso 1 1 calc R . .
C12 C 0.0727(2) 0.04340(16) 0.3973(5) 0.0428(11) Uani 1 1 d . . .
H8 H 0.0373 0.0414 0.4462 0.051 Uiso 1 1 calc R . .
C13 C 0.10050(18) 0.10107(15) 0.3809(4) 0.0299(9) Uani 1 1 d . . .
C14 C 0.07241(16) 0.15617(15) 0.4501(4) 0.0273(8) Uani 1 1 d . . .
C21 C 0.05622(16) 0.34434(14) -0.3509(4) 0.0257(8) Uani 1 1 d . . .
C22 C 0.07733(18) 0.39722(14) -0.2314(4) 0.0260(8) Uani 1 1 d . . .
C23 C 0.03566(17) 0.44564(14) -0.2094(4) 0.0277(8) Uani 1 1 d . . .
C24 C 0.0624(2) 0.49465(16) -0.1035(5) 0.0371(10) Uani 1 1 d . . .
H9 H 0.0354 0.5273 -0.0883 0.045 Uiso 1 1 calc R . .
C25 C 0.1278(2) 0.49542(18) -0.0216(5) 0.0475(11) Uani 1 1 d . . .
H10 H 0.1446 0.5288 0.0465 0.057 Uiso 1 1 calc R . .
C26 C 0.1686(2) 0.44702(17) -0.0400(5) 0.0434(10) Uani 1 1 d . . .
H11 H 0.2126 0.4473 0.0168 0.052 Uiso 1 1 calc R . .
C27 C 0.14355(19) 0.39833(17) -0.1430(4) 0.0347(9) Uani 1 1 d . . .
H12 H 0.1709 0.3655 -0.1545 0.042 Uiso 1 1 calc R . .
H51 H 0.109(3) 0.372(3) 0.143(5) 0.15(3) Uiso 1 1 d D . .
H52 H 0.094(4) 0.397(2) 0.304(8) 0.18(3) 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
_geom_angle_publ_flag
O1 Nd1 O1 85.97(11) . 2 ?
O1 Nd1 O3 71.52(8) . . ?
O1 Nd1 O3 78.23(8) 2 . ?
O1 Nd1 O3 78.24(8) . 2 ?
O1 Nd1 O3 71.52(8) 2 2 ?
O3 Nd1 O3 138.29(10) . 2 ?
O1 Nd1 O2 91.99(8) . . ?
O1 Nd1 O2 146.02(8) 2 . ?
O3 Nd1 O2 132.97(8) . . ?
O3 Nd1 O2 74.86(8) 2 . ?
O1 Nd1 O2 146.02(8) . 2 ?
O1 Nd1 O2 91.99(8) 2 2 ?
O3 Nd1 O2 74.86(8) . 2 ?
O3 Nd1 O2 132.97(8) 2 2 ?
O2 Nd1 O2 107.61(11) . 2 ?
O1 Nd1 O4 94.00(9) . . ?
O1 Nd1 O4 147.47(9) 2 . ?
O3 Nd1 O4 71.01(9) . . ?
O3 Nd1 O4 140.32(9) 2 . ?
O2 Nd1 O4 66.50(9) . . ?
O2 Nd1 O4 70.23(9) 2 . ?
O1 Nd1 O4 147.47(9) . 2 ?
O1 Nd1 O4 94.00(9) 2 2 ?
O3 Nd1 O4 140.32(9) . 2 ?
O3 Nd1 O4 71.01(9) 2 2 ?
O2 Nd1 O4 70.23(9) . 2 ?
O2 Nd1 O4 66.50(9) 2 2 ?
O4 Nd1 O4 102.79(14) . 2 ?
O7 Nd2 O7 79.45(11) 2_554 . ?
O7 Nd2 O5 87.08(8) 2_554 2_554 ?
O7 Nd2 O5 151.19(9) . 2_554 ?
O7 Nd2 O5 151.19(9) 2_554 . ?
O7 Nd2 O5 87.08(8) . . ?
O5 Nd2 O5 115.10(12) 2_554 . ?
O7 Nd2 O6 127.95(8) 2_554 . ?
O7 Nd2 O6 88.56(9) . . ?
O5 Nd2 O6 79.80(9) 2_554 . ?
O5 Nd2 O6 76.45(9) . . ?
O7 Nd2 O6 88.56(9) 2_554 2_554 ?
O7 Nd2 O6 127.95(8) . 2_554 ?
O5 Nd2 O6 76.45(9) 2_554 2_554 ?
O5 Nd2 O6 79.80(9) . 2_554 ?
O6 Nd2 O6 134.90(11) . 2_554 ?
O7 Nd2 O3 77.23(8) 2_554 . ?
O7 Nd2 O3 73.76(8) . . ?
O5 Nd2 O3 78.50(8) 2_554 . ?
O5 Nd2 O3 123.27(8) . . ?
O6 Nd2 O3 50.87(7) . . ?
O6 Nd2 O3 151.73(8) 2_554 . ?
O7 Nd2 O3 73.76(8) 2_554 2_554 ?
O7 Nd2 O3 77.23(8) . 2_554 ?
O5 Nd2 O3 123.27(8) 2_554 2_554 ?
O5 Nd2 O3 78.50(8) . 2_554 ?
O6 Nd2 O3 151.73(8) . 2_554 ?
O6 Nd2 O3 50.87(7) 2_554 2_554 ?
O3 Nd2 O3 142.01(10) . 2_554 ?
O7 Nd2 C1 103.29(9) 2_554 . ?
O7 Nd2 C1 77.91(9) . . ?
O5 Nd2 C1 80.64(9) 2_554 . ?
O5 Nd2 C1 98.54(10) . . ?
O6 Nd2 C1 25.07(8) . . ?
O6 Nd2 C1 153.60(9) 2_554 . ?
O3 Nd2 C1 26.06(8) . . ?
O3 Nd2 C1 155.08(8) 2_554 . ?
O7 Nd2 C1 77.91(9) 2_554 2_554 ?
O7 Nd2 C1 103.29(9) . 2_554 ?
O5 Nd2 C1 98.54(10) 2_554 2_554 ?
O5 Nd2 C1 80.64(9) . 2_554 ?
O6 Nd2 C1 153.60(9) . 2_554 ?
O6 Nd2 C1 25.06(8) 2_554 2_554 ?
O3 Nd2 C1 155.08(8) . 2_554 ?
O3 Nd2 C1 26.07(8) 2_554 2_554 ?
C1 Nd2 C1 178.49(13) . 2_554 ?
C14 O1 Nd1 144.3(2) . . ?
C21 O2 Nd1 132.0(2) 1_556 . ?
C1 O3 Nd1 134.7(2) . . ?
C1 O3 Nd2 89.1(2) . . ?
Nd1 O3 Nd2 122.81(9) . . ?
Nd1 O4 H51 127(4) . . ?
Nd1 O4 H52 111(5) . . ?
H51 O4 H52 110(5) . . ?
C14 O5 Nd2 136.7(2) 1_554 . ?
C1 O6 Nd2 98.1(2) . . ?
C21 O7 Nd2 135.9(2) . . ?
O6 C1 O3 120.7(3) . . ?
O6 C1 C2 118.7(3) . . ?
O3 C1 C2 120.3(3) . . ?
O6 C1 Nd2 56.81(18) . . ?
O3 C1 Nd2 64.88(18) . . ?
C2 C1 Nd2 164.7(3) . . ?
C3 C2 C7 120.4(4) . . ?
C3 C2 C1 117.1(3) . . ?
C7 C2 C1 122.2(3) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H1 120.0 . . ?
C4 C3 H1 120.0 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H2 120.2 . . ?
C3 C4 H2 120.2 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H3 119.9 . . ?
C6 C5 H3 119.9 . . ?
C5 C6 C7 122.3(4) . . ?
C5 C6 H4 118.8 . . ?
C7 C6 H4 118.8 . . ?
C6 C7 C2 117.3(4) . . ?
C6 C7 C8 118.2(3) . . ?
C2 C7 C8 124.4(3) . . ?
C13 C8 C9 117.7(4) . . ?
C13 C8 C7 124.8(3) . . ?
C9 C8 C7 117.3(4) . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H5 119.1 . . ?
C8 C9 H5 119.1 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H6 120.0 . . ?
C11 C10 H6 120.0 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H7 120.5 . . ?
C10 C11 H7 120.5 . . ?
C11 C12 C13 122.4(5) . . ?
C11 C12 H8 118.8 . . ?
C13 C12 H8 118.8 . . ?
C12 C13 C8 119.0(3) . . ?
C12 C13 C14 117.1(4) . . ?
C8 C13 C14 123.9(3) . . ?
O5 C14 O1 123.9(3) 1_556 . ?
O5 C14 C13 116.6(3) 1_556 . ?
O1 C14 C13 119.5(3) . . ?
O2 C21 O7 124.6(3) 1_554 . ?
O2 C21 C22 119.1(3) 1_554 . ?
O7 C21 C22 116.3(3) . . ?
C23 C22 C27 119.2(3) . . ?
C23 C22 C21 123.8(3) . . ?
C27 C22 C21 117.0(3) . . ?
C22 C23 C24 118.3(3) . . ?
C22 C23 C23 122.2(3) . 2_554 ?
C24 C23 C23 119.5(3) . 2_554 ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H9 119.3 . . ?
C23 C24 H9 119.3 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H10 119.8 . . ?
C26 C25 H10 119.8 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H11 120.3 . . ?
C25 C26 H11 120.3 . . ?
C26 C27 C22 121.2(4) . . ?
C26 C27 H12 119.4 . . ?
C22 C27 H12 119.4 . . ?
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 2.342(2) . ?
Nd1 O1 2.342(2) 2 ?
Nd1 O3 2.502(2) . ?
Nd1 O3 2.502(2) 2 ?
Nd1 O2 2.508(2) . ?
Nd1 O2 2.508(2) 2 ?
Nd1 O4 2.561(3) . ?
Nd1 O4 2.561(3) 2 ?
Nd2 O7 2.362(2) 2_554 ?
Nd2 O7 2.362(2) . ?
Nd2 O5 2.369(2) 2_554 ?
Nd2 O5 2.369(2) . ?
Nd2 O6 2.459(2) . ?
Nd2 O6 2.459(2) 2_554 ?
Nd2 O3 2.635(2) . ?
Nd2 O3 2.635(2) 2_554 ?
Nd2 C1 2.909(4) . ?
Nd2 C1 2.909(4) 2_554 ?
O1 C14 1.259(4) . ?
O2 C21 1.246(4) 1_556 ?
O3 C1 1.278(4) . ?
O4 H51 0.943(10) . ?
O4 H52 0.942(10) . ?
O5 C14 1.256(4) 1_554 ?
O6 C1 1.245(4) . ?
O7 C21 1.258(4) . ?
C1 C2 1.505(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.396(5) . ?
C3 C4 1.403(6) . ?
C3 H1 0.9300 . ?
C4 C5 1.359(6) . ?
C4 H2 0.9300 . ?
C5 C6 1.373(6) . ?
C5 H3 0.9300 . ?
C6 C7 1.396(5) . ?
C6 H4 0.9300 . ?
C7 C8 1.492(5) . ?
C8 C13 1.400(5) . ?
C8 C9 1.412(5) . ?
C9 C10 1.375(6) . ?
C9 H5 0.9300 . ?
C10 C11 1.378(7) . ?
C10 H6 0.9300 . ?
C11 C12 1.372(5) . ?
C11 H7 0.9300 . ?
C12 C13 1.394(5) . ?
C12 H8 0.9300 . ?
C13 C14 1.501(5) . ?
C14 O5 1.256(4) 1_556 ?
C21 O2 1.246(4) 1_554 ?
C21 C22 1.507(4) . ?
C22 C23 1.402(5) . ?
C22 C27 1.407(5) . ?
C23 C24 1.403(5) . ?
C23 C23 1.486(7) 2_554 ?
C24 C25 1.377(5) . ?
C24 H9 0.9300 . ?
C25 C26 1.381(6) . ?
C25 H10 0.9300 . ?
C26 C27 1.376(5) . ?
C26 H11 0.9300 . ?
C27 H12 0.9300 . ?
