#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:46:31 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055610.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_7055610
loop_
_publ_author_name
'Smith, Jermaine A.'
'Singh-Wilmot, Marvadeen A.'
'Carter, Korey P.'
'Cahill, Christopher L.'
'Lough, Alan J.'
'Knee, Christopher S.'
_publ_section_title
;
 Eight rare earth metal organic frameworks and coordination polymers from
 2-nitroterephthlate: syntheses, structures, solid-state luminescence and
 an unprecedented topology
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7338
_journal_paper_doi               10.1039/C6NJ00822D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C16 H10 N2 Nd O14'
_chemical_formula_weight         598.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-11-12 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.997(7)
_cell_angle_beta                 95.760(6)
_cell_angle_gamma                110.131(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7240(6)
_cell_length_b                   11.3159(8)
_cell_length_c                   12.3944(9)
_cell_measurement_reflns_used    13569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.496
_cell_measurement_theta_min      5.132
_cell_volume                     1046.07(16)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13569
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.256
_diffrn_reflns_theta_min         1.804
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6525
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 2015)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       Plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.891
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0777P)²+13.0691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4393
_reflns_number_total             4673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00822d2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
'Adding full bibliography for 7055606--7055611.cif.'
_cod_original_cell_volume        1046.07(14)
_cod_database_code               7055610
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Nd1 Nd 0.23162(4) 0.07357(3) 0.60515(3) 0.00785(13) Uani 1 1 d . .
O3 O 0.3730(6) 0.3356(5) 0.6768(4) 0.0155(9) Uani 1 1 d . .
C2 C -0.1677(8) -0.3037(7) 0.5994(6) 0.0144(13) Uani 1 1 d . .
C5 C 0.5943(8) 0.4583(6) 0.6064(6) 0.0111(11) Uani 1 1 d . .
C1 C -0.0332(8) -0.1749(7) 0.6003(6) 0.0156(13) Uani 1 1 d . .
C6 C 0.6186(9) 0.5878(7) 0.6864(7) 0.0183(14) Uani 1 1 d . .
H6 H 0.5554 0.5962 0.7425 0.022 Uiso 1 1 calc R U
C3 C -0.1987(9) -0.4355(7) 0.5171(6) 0.0177(13) Uani 1 1 d . .
C8 C 0.4722(8) 0.3294(6) 0.6093(6) 0.0111(11) Uani 1 1 d . .
O2 O 0.0705(5) 0.1218(4) 0.4673(4) 0.0116(8) Uani 1 1 d . .
O8 O 0.2115(6) -0.0828(5) 0.4024(4) 0.0163(9) Uani 1 1 d . .
C13 C 0.2311(8) -0.4263(7) 0.0276(6) 0.0160(13) Uani 1 1 d . .
O4 O 0.4693(6) 0.2153(5) 0.5437(4) 0.0159(9) Uani 1 1 d . .
O7 O 0.0506(5) 0.1655(5) 0.7103(4) 0.0129(9) Uani 1 1 d . .
C10 C 0.1440(8) -0.2497(6) 0.2078(6) 0.0130(12) Uani 1 1 d . .
C14 C 0.2202(14) -0.4431(11) 0.1312(7) 0.039(2) Uani 1 1 d . .
H14 H 0.2397 -0.5146 0.1421 0.046 Uiso 1 1 calc R U
O1 O 0.1077(7) -0.1232(6) 0.6691(6) 0.0390(17) Uani 1 1 d . .
C7 C -0.2623(9) -0.2944(7) 0.6828(7) 0.0210(14) Uani 1 1 d . .
H7 H -0.2463 -0.2082 0.7375 0.025 Uiso 1 1 calc R U
O9 O 0.3159(7) -0.6104(6) -0.0467(5) 0.0255(12) Uani 1 1 d . .
C16 C 0.2840(8) -0.5204(7) -0.0627(6) 0.0166(13) Uani 1 1 d . .
N1 N -0.1016(11) -0.4544(9) 0.4269(8) 0.0415(19) Uani 1 1 d . .
O10 O 0.2949(7) -0.4943(6) -0.1581(5) 0.0256(12) Uani 1 1 d . .
O6 O -0.1391(11) -0.5721(8) 0.3501(8) 0.057(2) Uani 1 1 d . .
OW2 O 0.3776(7) 0.1725(5) 0.8142(4) 0.0221(11) Uani 1 1 d . .
OW1 O 0.4493(7) -0.0178(6) 0.6229(5) 0.0267(12) Uani 1 1 d . .
C4 C 0.6863(8) 0.4465(7) 0.5199(6) 0.0143(12) Uani 1 1 d . .
H4 H 0.6702 0.3604 0.4651 0.017 Uiso 1 1 calc R U
C9 C 0.0977(8) -0.1566(6) 0.3080(5) 0.0114(11) Uani 1 1 d . .
O11 O 0.1183(17) -0.0317(10) 0.1522(10) 0.087(4) Uani 1 1 d . .
C11 C 0.1498(15) -0.2387(9) 0.1016(8) 0.040(2) Uani 1 1 d . .
O12 O 0.000(3) -0.1785(17) -0.0319(10) 0.178(10) Uani 1 1 d . .
C12 C 0.1930(15) -0.3249(9) 0.0112(8) 0.041(2) Uani 1 1 d . .
H12 H 0.1959 -0.3138 -0.0597 0.049 Uiso 1 1 calc R U
C15 C 0.1799(15) -0.3526(11) 0.2206(8) 0.041(2) Uani 1 1 d . .
H15 H 0.1775 -0.3632 0.2917 0.049 Uiso 1 1 calc R U
O5 O 0.0235(11) -0.3511(8) 0.4256(10) 0.073(3) Uani 1 1 d . .
N2 N 0.082(2) -0.1458(12) 0.0698(10) 0.081(4) Uani 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
O2 Nd1 O7 73.84(15) . .
O2 Nd1 OW2 140.24(16) . .
O7 Nd1 OW2 75.28(16) . .
O2 Nd1 O8 72.53(15) . .
O7 Nd1 O8 137.48(15) . .
OW2 Nd1 O8 145.37(16) . .
O2 Nd1 OW1 142.30(17) . .
O7 Nd1 OW1 143.86(17) . .
OW2 Nd1 OW1 72.07(18) . .
O8 Nd1 OW1 73.30(17) . .
O2 Nd1 O4 80.78(15) . .
O7 Nd1 O4 122.82(15) . .
OW2 Nd1 O4 95.72(18) . .
O8 Nd1 O4 76.05(16) . .
OW1 Nd1 O4 75.96(18) . .
O2 Nd1 O1 123.97(16) . .
O7 Nd1 O1 84.6(2) . .
OW2 Nd1 O1 76.72(19) . .
O8 Nd1 O1 93.2(2) . .
OW1 Nd1 O1 73.3(2) . .
O4 Nd1 O1 149.17(19) . .
O2 Nd1 O3 76.28(15) . .
O7 Nd1 O3 73.10(15) . .
OW2 Nd1 O3 71.21(17) . .
O8 Nd1 O3 121.90(16) . .
OW1 Nd1 O3 109.62(18) . .
O4 Nd1 O3 51.22(15) . .
O1 Nd1 O3 144.6(2) . .
O2 Nd1 O2 73.87(16) . 2_556
O7 Nd1 O2 72.13(14) . 2_556
OW2 Nd1 O2 118.85(17) . 2_556
O8 Nd1 O2 74.11(15) . 2_556
OW1 Nd1 O2 111.15(17) . 2_556
O4 Nd1 O2 145.38(15) . 2_556
O1 Nd1 O2 50.23(16) . 2_556
O3 Nd1 O2 139.07(14) . 2_556
O2 Nd1 C8 76.93(16) . .
O7 Nd1 C8 98.05(17) . .
OW2 Nd1 C8 83.28(18) . .
O8 Nd1 C8 98.91(17) . .
OW1 Nd1 C8 93.15(19) . .
O4 Nd1 C8 25.49(17) . .
O1 Nd1 C8 158.46(18) . .
O3 Nd1 C8 25.73(17) . .
O2 Nd1 C8 150.75(15) 2_556 .
O2 Nd1 C1 99.26(17) . .
O7 Nd1 C1 77.76(17) . .
OW2 Nd1 C1 98.02(19) . .
O8 Nd1 C1 82.75(18) . .
OW1 Nd1 C1 91.77(19) . .
O4 Nd1 C1 157.78(18) . .
O1 Nd1 C1 24.82(18) . .
O3 Nd1 C1 150.63(17) . .
O2 Nd1 C1 25.42(16) 2_556 .
C8 Nd1 C1 175.08(17) . .
O2 Nd1 Nd1 38.51(10) . 2_556
O7 Nd1 Nd1 68.50(11) . 2_556
OW2 Nd1 Nd1 140.88(13) . 2_556
O8 Nd1 Nd1 69.00(11) . 2_556
OW1 Nd1 Nd1 135.28(13) . 2_556
O4 Nd1 Nd1 115.91(12) . 2_556
O1 Nd1 Nd1 85.53(12) . 2_556
O3 Nd1 Nd1 110.29(11) . 2_556
O2 Nd1 Nd1 35.36(10) 2_556 2_556
C8 Nd1 Nd1 115.42(12) . 2_556
C1 Nd1 Nd1 60.76(13) . 2_556
C8 O3 Nd1 92.8(4) . .
C7 C2 C3 117.4(6) . .
C7 C2 C1 120.5(6) . .
C3 C2 C1 122.0(6) . .
C6 C5 C4 119.5(6) . .
C6 C5 C8 122.1(6) . .
C4 C5 C8 118.4(6) . .
O1 C1 O2 122.0(6) . 2_556
O1 C1 C2 119.3(6) . .
O2 C1 C2 118.7(6) 2_556 .
O1 C1 Nd1 59.6(4) . .
O2 C1 Nd1 62.5(3) 2_556 .
C2 C1 Nd1 178.9(5) . .
C5 C6 C7 120.2(6) . 1_665
C4 C3 C2 122.5(6) 1_445 .
C4 C3 N1 116.6(7) 1_445 .
C2 C3 N1 120.8(6) . .
O4 C8 O3 120.7(6) . .
O4 C8 C5 119.2(6) . .
O3 C8 C5 120.1(6) . .
O4 C8 Nd1 59.2(3) . .
O3 C8 Nd1 61.5(3) . .
C5 C8 Nd1 177.8(4) . .
C1 O2 Nd1 161.5(4) 2_556 .
C1 O2 Nd1 92.1(4) 2_556 2_556
Nd1 O2 Nd1 106.13(16) . 2_556
C9 O8 Nd1 136.0(4) . .
C14 C13 C12 119.0(7) . .
C14 C13 C16 118.0(7) . .
C12 C13 C16 123.1(7) . .
C8 O4 Nd1 95.3(4) . .
C9 O7 Nd1 139.4(4) 2_556 .
C15 C10 C11 116.2(7) . .
C15 C10 C9 119.7(6) . .
C11 C10 C9 124.0(6) . .
C13 C14 C15 119.8(8) . .
C1 O1 Nd1 95.6(4) . .
C2 C7 C6 121.2(7) . 1_445
O9 C16 O10 124.4(6) . .
O9 C16 C13 122.0(6) . .
O10 C16 C13 113.6(6) . .
O6 N1 O5 119.0(9) . .
O6 N1 C3 119.4(8) . .
O5 N1 C3 121.5(9) . .
C3 C4 C5 119.1(6) 1_665 .
O7 C9 O8 127.0(6) 2_556 .
O7 C9 C10 117.0(5) 2_556 .
O8 C9 C10 115.9(5) . .
C10 C11 C12 123.0(8) . .
C10 C11 N2 120.2(7) . .
C12 C11 N2 116.1(8) . .
C13 C12 C11 119.4(8) . .
C10 C15 C14 122.5(8) . .
O11 N2 O12 122.4(12) . .
O11 N2 C11 114.9(12) . .
O12 N2 C11 122.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.424(4) .
Nd1 O7 2.427(4) .
Nd1 OW2 2.442(5) .
Nd1 O8 2.476(5) .
Nd1 OW1 2.479(5) .
Nd1 O4 2.513(5) .
Nd1 O1 2.545(5) .
Nd1 O3 2.562(5) .
Nd1 O2 2.607(4) 2_556
Nd1 C8 2.912(6) .
Nd1 C1 2.938(6) .
O3 C8 1.266(8) .
C2 C7 1.385(10) .
C2 C3 1.402(10) .
C2 C1 1.520(8) .
C5 C6 1.387(9) .
C5 C4 1.400(9) .
C5 C8 1.496(8) .
C1 O1 1.239(9) .
C1 O2 1.262(8) 2_556
C6 C7 1.398(9) 1_665
C3 C4 1.381(9) 1_445
C3 N1 1.471(11) .
C8 O4 1.259(8) .
O2 C1 1.262(8) 2_556
O2 Nd1 2.607(4) 2_556
O8 C9 1.257(8) .
C13 C14 1.369(11) .
C13 C12 1.370(11) .
C13 C16 1.491(9) .
O7 C9 1.254(8) 2_556
C10 C15 1.359(11) .
C10 C11 1.368(11) .
C10 C9 1.521(8) .
C14 C15 1.397(11) .
C7 C6 1.398(9) 1_445
O9 C16 1.215(9) .
C16 O10 1.319(9) .
N1 O6 1.248(12) .
N1 O5 1.303(12) .
C4 C3 1.381(9) 1_665
C9 O7 1.254(8) 2_556
O11 N2 1.249(14) .
C11 C12 1.393(11) .
C11 N2 1.510(14) .
O12 N2 1.246(18) .
