#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:46:31 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055609.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_7055609
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_moiety         'C24 H20 La2 N3 O24'
_chemical_formula_sum            'C24 H20 La2 N3 O24'
_chemical_formula_weight         1012.25
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-09 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                105.245(2)
_cell_angle_beta                 105.311(2)
_cell_angle_gamma                93.668(2)
_cell_formula_units_Z            1
_cell_length_a                   8.3712(5)
_cell_length_b                   9.8819(6)
_cell_length_c                   10.2680(6)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     782.26(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24707
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.149
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_description       plate
_exptl_crystal_F_000             491
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0092P)²+1.3134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3396
_reflns_number_total             3588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00822d2.cif
_cod_data_source_block           d1534
_cod_depositor_comments
'Adding full bibliography for 7055606--7055611.cif.'
_cod_database_code               7055609
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.458
_shelx_estimated_absorpt_t_max   0.908
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 1.01132(2) 0.23145(2) 1.02238(2) 0.00784(4) Uani 1 1 d . . . . .
O1 O 0.8828(2) 0.30594(19) 0.81087(18) 0.0175(4) Uani 1 1 d . . . . .
O2 O 0.8305(2) 0.52992(18) 0.86017(19) 0.0175(4) Uani 1 1 d . . . . .
O3 O 0.2974(2) 0.19454(18) 0.14895(17) 0.0124(3) Uani 1 1 d . . . . .
O4 O 0.5144(2) 0.2867(2) 0.09724(18) 0.0193(4) Uani 1 1 d . . . . .
O5 O 0.2895(2) 0.3192(2) 0.6379(2) 0.0266(5) Uani 1 1 d . . . . .
O6 O 0.5226(3) 0.3380(3) 0.7996(2) 0.0356(6) Uani 1 1 d . . . . .
O7 O 1.0049(2) 0.00883(17) 1.14038(17) 0.0136(3) Uani 1 1 d . . . . .
O8 O 0.9848(2) 0.22199(18) 1.26568(19) 0.0182(4) Uani 1 1 d . . . . .
O9 O 0.6659(5) 0.0361(4) 1.2143(4) 0.0223(8) Uani 0.5 1 d . . P A 1
O10 O 0.5586(5) 0.0104(5) 1.3796(5) 0.0322(10) Uani 0.5 1 d . . P A 1
N2 N 0.6794(5) 0.0238(5) 1.3328(5) 0.0181(9) Uani 0.5 1 d . . P A 1
O11 O 0.7132(2) 0.1025(2) 0.9492(2) 0.0207(4) Uani 1 1 d . . . . .
H1O H 0.6909 0.0158 0.9048 0.075(15) Uiso 1 1 d R . . . .
H2O H 0.6304 0.1352 0.9709 0.058(13) Uiso 1 1 d R . . . .
O12 O 1.2212(2) 0.2711(2) 0.8899(2) 0.0235(4) Uani 1 1 d . . . . .
H3O H 1.2165 0.2936 0.8158 0.045(11) Uiso 1 1 d R . . . .
H4O H 1.3194 0.2655 0.9340 0.047(11) Uiso 1 1 d R . . . .
O13 O 0.8139(2) 0.40819(18) 1.09451(18) 0.0149(4) Uani 1 1 d . . . . .
H5O H 0.7254 0.3753 1.1062 0.040(10) Uiso 1 1 d R . . . .
H6O H 0.7996 0.4705 1.0522 0.038(10) Uiso 1 1 d R . . . .
N1 N 0.4441(3) 0.3325(2) 0.6791(2) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.8145(3) 0.4068(2) 0.7785(2) 0.0107(5) Uani 1 1 d . . . . .
C2 C 0.7116(3) 0.3784(2) 0.6275(2) 0.0114(5) Uani 1 1 d . . . . .
C3 C 0.5380(3) 0.3411(3) 0.5789(3) 0.0142(5) Uani 1 1 d . . . . .
C4 C 0.4488(3) 0.3075(3) 0.4368(3) 0.0147(5) Uani 1 1 d . . . . .
H4A H 0.3309 0.2804 0.4068 0.018 Uiso 1 1 calc R U . . .
C5 C 0.5351(3) 0.3140(2) 0.3392(2) 0.0113(5) Uani 1 1 d . . . . .
C6 C 0.7077(3) 0.3588(3) 0.3872(3) 0.0154(5) Uani 1 1 d . . . . .
H6A H 0.7665 0.3685 0.3219 0.018 Uiso 1 1 calc R U . . .
C7 C 0.7943(3) 0.3892(3) 0.5295(3) 0.0164(5) Uani 1 1 d . . . . .
H7A H 0.9120 0.4177 0.5600 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4438(3) 0.2632(2) 0.1838(3) 0.0115(5) Uani 1 1 d . . . . .
C9 C 0.9901(3) 0.0931(3) 1.2522(2) 0.0117(5) Uani 1 1 d . . . . .
C10 C 0.9904(3) 0.0394(2) 1.3764(3) 0.0133(5) Uani 1 1 d . . . . .
C11 C 0.8509(3) 0.0268(3) 1.4236(3) 0.0177(5) Uani 0.5 1 d . . P A 1
C12 C 1.1411(3) 0.0108(3) 1.4535(3) 0.0169(5) Uani 0.5 1 d . . P A 1
H12 H 1.2380 0.0168 1.4225 0.020 Uiso 0.5 1 calc R U P A 1
C12A C 0.8509(3) 0.0268(3) 1.4236(3) 0.0177(5) Uani 0.5 1 d . . P A 2
H12A H 0.7469 0.0442 1.3706 0.021 Uiso 0.5 1 calc R U P A 2
C11A C 1.1411(3) 0.0108(3) 1.4535(3) 0.0169(5) Uani 0.5 1 d . . P A 2
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'
La La -0.2871 2.4523 '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 La1 O1 89.93(6) 2_767 .
O2 La1 O7 147.47(6) 2_767 2_757
O1 La1 O7 87.34(6) . 2_757
O2 La1 O3 74.53(6) 2_767 1_656
O1 La1 O3 136.85(6) . 1_656
O7 La1 O3 85.55(6) 2_757 1_656
O2 La1 O11 140.03(6) 2_767 .
O1 La1 O11 79.23(6) . .
O7 La1 O11 70.98(6) 2_757 .
O3 La1 O11 136.73(6) 1_656 .
O2 La1 O12 71.95(6) 2_767 .
O1 La1 O12 67.68(6) . .
O7 La1 O12 77.08(6) 2_757 .
O3 La1 O12 69.24(6) 1_656 .
O11 La1 O12 134.58(6) . .
O2 La1 O13 69.90(6) 2_767 .
O1 La1 O13 73.92(6) . .
O7 La1 O13 139.23(6) 2_757 .
O3 La1 O13 132.45(6) 1_656 .
O11 La1 O13 70.13(6) . .
O12 La1 O13 124.82(6) . .
O2 La1 O8 88.04(6) 2_767 .
O1 La1 O8 144.30(6) . .
O7 La1 O8 112.29(5) 2_757 .
O3 La1 O8 76.39(6) 1_656 .
O11 La1 O8 79.68(6) . .
O12 La1 O8 143.64(6) . .
O13 La1 O8 71.94(5) . .
O2 La1 O7 126.52(5) 2_767 .
O1 La1 O7 143.34(6) . .
O7 La1 O7 64.44(6) 2_757 .
O3 La1 O7 67.15(5) 1_656 .
O11 La1 O7 69.97(6) . .
O12 La1 O7 122.75(6) . .
O13 La1 O7 111.85(5) . .
O8 La1 O7 48.28(5) . .
O2 La1 C9 107.57(6) 2_767 .
O1 La1 C9 152.19(6) . .
O7 La1 C9 88.76(6) 2_757 .
O3 La1 C9 70.10(6) 1_656 .
O11 La1 C9 73.48(6) . .
O12 La1 C9 137.72(6) . .
O13 La1 C9 91.62(6) . .
O8 La1 C9 23.74(6) . .
O7 La1 C9 24.54(6) . .
C1 O1 La1 139.89(16) . .
C1 O2 La1 150.57(16) . 2_767
C8 O3 La1 134.36(15) . 1_454
C9 O7 La1 153.16(15) . 2_757
C9 O7 La1 90.10(14) . .
La1 O7 La1 115.56(6) 2_757 .
C9 O8 La1 99.65(14) . .
O9 N2 O10 123.7(5) . .
O9 N2 C11 117.2(4) . .
O10 N2 C11 119.2(4) . .
La1 O11 H1O 120.5 . .
La1 O11 H2O 127.1 . .
H1O O11 H2O 112.2 . .
La1 O12 H3O 135.3 . .
La1 O12 H4O 112.2 . .
H3O O12 H4O 112.3 . .
La1 O13 H5O 117.4 . .
La1 O13 H6O 115.8 . .
H5O O13 H6O 112.9 . .
O6 N1 O5 123.1(2) . .
O6 N1 C3 118.3(2) . .
O5 N1 C3 118.7(2) . .
O1 C1 O2 125.5(2) . .
O1 C1 C2 116.6(2) . .
O2 C1 C2 117.8(2) . .
C7 C2 C3 117.6(2) . .
C7 C2 C1 118.0(2) . .
C3 C2 C1 124.4(2) . .
C4 C3 C2 122.5(2) . .
C4 C3 N1 117.7(2) . .
C2 C3 N1 119.7(2) . .
C3 C4 C5 119.0(2) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C4 C5 C6 119.2(2) . .
C4 C5 C8 119.7(2) . .
C6 C5 C8 121.0(2) . .
C7 C6 C5 120.6(2) . .
C7 C6 H6A 119.7 . .
C5 C6 H6A 119.7 . .
C2 C7 C6 121.0(2) . .
C2 C7 H7A 119.5 . .
C6 C7 H7A 119.5 . .
O4 C8 O3 123.9(2) . .
O4 C8 C5 119.6(2) . .
O3 C8 C5 116.4(2) . .
O8 C9 O7 122.0(2) . .
O8 C9 C10 118.4(2) . .
O7 C9 C10 119.5(2) . .
O8 C9 La1 56.61(12) . .
O7 C9 La1 65.36(12) . .
C10 C9 La1 173.90(16) . .
C12A C10 C11A 118.4(2) . .
C11 C10 C12 118.4(2) . .
C12A C10 C9 123.3(2) . .
C11 C10 C9 123.3(2) . .
C11A C10 C9 118.1(2) . .
C12 C10 C9 118.1(2) . .
C10 C11 C12 121.9(2) . 2_758
C10 C11 N2 121.7(3) . .
C12 C11 N2 115.2(3) 2_758 .
C10 C12 C11 119.6(2) . 2_758
C10 C12 H12 120.2 . .
C11 C12 H12 120.2 2_758 .
C10 C12A C11A 121.9(2) . 2_758
C10 C12A H12A 119.0 . .
C11A C12A H12A 119.0 2_758 .
C10 C11A C12A 119.6(2) . 2_758
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O2 2.4557(17) 2_767
La1 O1 2.4746(17) .
La1 O7 2.4902(17) 2_757
La1 O3 2.5047(16) 1_656
La1 O11 2.5529(18) .
La1 O12 2.5579(18) .
La1 O13 2.5817(17) .
La1 O8 2.5907(17) .
La1 O7 2.7806(16) .
La1 C9 3.059(2) .
O1 C1 1.256(3) .
O2 C1 1.259(3) .
O2 La1 2.4557(17) 2_767
O3 C8 1.275(3) .
O3 La1 2.5047(16) 1_454
O4 C8 1.250(3) .
O5 N1 1.237(3) .
O6 N1 1.224(3) .
O7 C9 1.270(3) .
O7 La1 2.4902(17) 2_757
O8 C9 1.249(3) .
O9 N2 1.231(6) .
O10 N2 1.242(6) .
N2 C11 1.485(5) .
O11 H1O 0.8400 .
O11 H2O 0.8399 .
O12 H3O 0.8400 .
O12 H4O 0.8400 .
O13 H5O 0.8400 .
O13 H6O 0.8400 .
N1 C3 1.466(3) .
C1 C2 1.504(3) .
C2 C7 1.384(3) .
C2 C3 1.396(3) .
C3 C4 1.390(3) .
C4 C5 1.393(3) .
C4 H4A 0.9500 .
C5 C6 1.398(3) .
C5 C8 1.506(3) .
C6 C7 1.390(3) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C9 C10 1.503(3) .
C10 C12A 1.389(4) .
C10 C11 1.389(4) .
C10 C11A 1.391(4) .
C10 C12 1.391(4) .
C11 C12 1.393(3) 2_758
C12 C11 1.393(3) 2_758
C12 H12 0.9500 .
C12A C11A 1.393(3) 2_758
C12A H12A 0.9500 .
C11A C12A 1.393(3) 2_758
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H1O O3 0.84 2.02 2.829(3) 161.0 2_656
O11 H2O O4 0.84 2.17 2.943(3) 153.4 1_556
O12 H3O O5 0.84 2.14 2.940(3) 158.8 1_655
O12 H4O O4 0.84 1.96 2.756(3) 157.7 1_656
O13 H5O O4 0.84 1.89 2.720(2) 169.7 1_556
O13 H6O O2 0.84 2.27 2.989(2) 143.6 .
O13 H6O O12 0.84 2.49 3.168(3) 138.0 2_767
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
La1 O1 C1 O2 20.7(4) . .
La1 O1 C1 C2 -162.23(17) . .
La1 O2 C1 O1 81.7(4) 2_767 .
La1 O2 C1 C2 -95.4(3) 2_767 .
O1 C1 C2 C7 -82.5(3) . .
O2 C1 C2 C7 94.8(3) . .
O1 C1 C2 C3 97.1(3) . .
O2 C1 C2 C3 -85.6(3) . .
C7 C2 C3 C4 3.6(4) . .
C1 C2 C3 C4 -176.0(2) . .
C7 C2 C3 N1 -178.2(2) . .
C1 C2 C3 N1 2.3(4) . .
O6 N1 C3 C4 167.8(2) . .
O5 N1 C3 C4 -11.8(3) . .
O6 N1 C3 C2 -10.6(4) . .
O5 N1 C3 C2 169.8(2) . .
C2 C3 C4 C5 -1.4(4) . .
N1 C3 C4 C5 -179.7(2) . .
C3 C4 C5 C6 -2.2(4) . .
C3 C4 C5 C8 173.5(2) . .
C4 C5 C6 C7 3.5(4) . .
C8 C5 C6 C7 -172.2(2) . .
C3 C2 C7 C6 -2.2(4) . .
C1 C2 C7 C6 177.4(2) . .
C5 C6 C7 C2 -1.2(4) . .
La1 O3 C8 O4 -62.0(3) 1_454 .
La1 O3 C8 C5 119.7(2) 1_454 .
C4 C5 C8 O4 170.2(2) . .
C6 C5 C8 O4 -14.2(3) . .
C4 C5 C8 O3 -11.4(3) . .
C6 C5 C8 O3 164.2(2) . .
La1 O8 C9 O7 0.0(3) . .
La1 O8 C9 C10 175.85(18) . .
La1 O7 C9 O8 -163.6(2) 2_757 .
La1 O7 C9 O8 0.0(2) . .
La1 O7 C9 C10 20.6(5) 2_757 .
La1 O7 C9 C10 -175.8(2) . .
La1 O7 C9 La1 -163.6(4) 2_757 .
O8 C9 C10 C12A 71.8(3) . .
O7 C9 C10 C12A -112.2(3) . .
O8 C9 C10 C11 71.8(3) . .
O7 C9 C10 C11 -112.2(3) . .
O8 C9 C10 C11A -103.4(3) . .
O7 C9 C10 C11A 72.6(3) . .
O8 C9 C10 C12 -103.4(3) . .
O7 C9 C10 C12 72.6(3) . .
C12 C10 C11 C12 1.3(4) . 2_758
C9 C10 C11 C12 -174.0(2) . 2_758
C12 C10 C11 N2 -166.2(3) . .
C9 C10 C11 N2 18.6(4) . .
O9 N2 C11 C10 -1.6(6) . .
O10 N2 C11 C10 179.1(4) . .
O9 N2 C11 C12 -169.8(4) . 2_758
O10 N2 C11 C12 10.8(5) . 2_758
C11 C10 C12 C11 -1.2(4) . 2_758
C9 C10 C12 C11 174.2(2) . 2_758
C11A C10 C12A C11A 1.3(4) . 2_758
C9 C10 C12A C11A -174.0(2) . 2_758
C12A C10 C11A C12A -1.2(4) . 2_758
C9 C10 C11A C12A 174.2(2) . 2_758
