#------------------------------------------------------------------------------
#$Date: 2015-06-05 03:01:41 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138042 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/29/4512963.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_4512963
loop_
_publ_author_name
'D’Vries, Richard F.'
'Camps, Ihosvany'
'Ellena, Javier'
_publ_section_title
;
 Exploring the System Lanthanide/Succinate in the Formation of Porous
 Metal--Organic Frameworks: Experimental and Theoretical Study
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3015
_journal_paper_doi               10.1021/acs.cgd.5b00426
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C12 H12 Nd2 O14'
_chemical_formula_sum            'C12 H12 Nd2 O14'
_chemical_formula_weight         668.70
_chemical_name_systematic
;
 ?
;
_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-2013
_cell_angle_alpha                112.015(5)
_cell_angle_beta                 89.967(7)
_cell_angle_gamma                99.921(7)
_cell_formula_units_Z            2
_cell_length_a                   7.8354(7)
_cell_length_b                   12.0496(16)
_cell_length_c                   12.2524(16)
_cell_measurement_reflns_used    26579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.910
_cell_volume                     1053.8(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2138
_diffrn_reflns_av_unetI/netI     0.2325
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.588
_diffrn_reflns_theta_min         3.035
_exptl_absorpt_coefficient_mu    4.935
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.908
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.009
_refine_diff_density_max         3.090
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0844
_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)+(0.1151P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1830
_reflns_number_total             4179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00426_si_005.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4512902--4512966.cif.'
_cod_database_code               4512963
_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   0.908
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2013-4
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
C1 C 0.647(3) 0.429(2) 0.149(2) 0.036(5) Uani 1 1 d . .
C2 C 0.722(3) 0.310(2) 0.0857(17) 0.041(6) Uani 1 1 d . .
H2A H 0.7441 0.2760 0.1432 0.049 Uiso 1 1 calc R U
H2B H 0.6356 0.2511 0.0262 0.049 Uiso 1 1 calc R U
C3 C 0.894(3) 0.333(2) 0.0257(19) 0.044(6) Uani 1 1 d . .
H3A H 0.9729 0.4021 0.0817 0.053 Uiso 1 1 calc R U
H3B H 0.9485 0.2624 0.0051 0.053 Uiso 1 1 calc R U
C4 C 0.863(2) 0.359(2) -0.0864(18) 0.039(4) Uani 1 1 d . .
C5 C 0.144(3) 0.426(2) 0.2971(18) 0.039(4) Uani 1 1 d . .
C6 C 0.224(2) 0.3088(19) 0.2718(18) 0.038(5) Uani 1 1 d . .
C7 C 0.612(2) 0.667(2) 0.6488(18) 0.043(6) Uani 1 1 d . .
C8 C 0.635(2) 0.637(2) 0.524(2) 0.049(7) Uani 1 1 d . .
C9 C 0.323(3) 0.861(2) 0.3151(19) 0.041(6) Uani 1 1 d . .
C10 C 0.248(3) 0.969(2) 0.365(2) 0.054(7) Uani 1 1 d . .
H10A H 0.2863 1.0216 0.3233 0.065 Uiso 1 1 calc R U
H10B H 0.1226 0.9444 0.3507 0.065 Uiso 1 1 calc R U
C11 C 0.286(3) 1.037(2) 0.488(2) 0.058(7) Uani 1 1 d . .
H11A H 0.4093 1.0723 0.5012 0.070 Uiso 1 1 calc R U
H11B H 0.2647 0.9817 0.5292 0.070 Uiso 1 1 calc R U
C12 C 0.821(3) 0.856(2) 0.455(2) 0.039(6) Uani 1 1 d . .
Nd1 Nd -0.00869(13) 0.64570(11) 0.35421(10) 0.0362(4) Uani 1 1 d . .
Nd2 Nd 0.49093(14) 0.64513(11) 0.25275(10) 0.0363(4) Uani 1 1 d . .
O1 O 0.7363(17) 0.5184(13) 0.2207(11) 0.035(3) Uani 1 1 d . .
O2 O 0.488(2) 0.4284(14) 0.1180(12) 0.054(4) Uani 1 1 d . .
O3 O 0.2317(17) 0.5179(13) 0.2899(13) 0.039(4) Uani 1 1 d . .
O4 O -0.0091(19) 0.4285(14) 0.3268(12) 0.048(4) Uani 1 1 d . .
O6 O 0.2716(16) 0.7771(13) 0.3591(11) 0.038(4) Uani 1 1 d . .
O7 O 0.450(2) 0.8550(13) 0.2589(14) 0.055(4) Uani 1 1 d . .
O8 O 0.7214(17) 0.3910(13) -0.0987(12) 0.044(4) Uani 1 1 d . .
O9 O 0.9844(14) 0.3461(11) -0.1510(11) 0.027(3) Uani 1 1 d . .
O11 O 0.7689(17) 0.7769(13) 0.3466(12) 0.037(3) Uani 1 1 d . .
O12 O 0.6738(18) 0.6722(14) 0.0986(13) 0.051(4) Uani 1 1 d . .
H12C H 0.6226 0.6244 0.0143 0.077 Uiso 1 1 d R U
H12D H 0.7936 0.6472 0.0939 0.077 Uiso 1 1 d R U
O13 O 0.1710(17) 0.6758(13) 0.5296(11) 0.038(4) Uani 1 1 d . .
H13A H 0.2693 0.6369 0.5133 0.056 Uiso 1 1 d R U
H13B H 0.1109 0.6456 0.5828 0.056 Uiso 1 1 d R U
O14 O 0.9528(19) 0.8505(13) 0.5049(14) 0.058(5) Uani 1 1 d . .
O15 O 0.5138(16) 0.6500(13) 0.4645(12) 0.039(3) Uani 1 1 d . .
O16 O 0.7731(15) 0.6031(12) 0.4832(12) 0.039(3) 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'
Nd Nd -0.1943 3.0179 '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'
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
O1 C1 O2 122.2(18) . .
O1 C1 C2 120.3(18) . .
O2 C1 C2 117(2) . .
O1 C1 Nd2 63.0(10) . .
O2 C1 Nd2 59.2(10) . .
C2 C1 Nd2 176.3(15) . .
C3 C2 C1 112.9(18) . .
C3 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
C3 C2 H2B 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
C4 C3 C2 112.6(16) . .
C4 C3 H3A 109.1 . .
C2 C3 H3A 109.1 . .
C4 C3 H3B 109.1 . .
C2 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
O9 C4 O8 129.1(19) . .
O9 C4 C3 113.7(16) . .
O8 C4 C3 117.3(18) . .
O3 C5 O4 119(2) . .
O3 C5 C6 120.4(18) . .
O4 C5 C6 120(2) . .
O3 C5 Nd1 61.0(11) . .
O4 C5 Nd1 58.1(11) . .
C6 C5 Nd1 177.6(15) . .
C7 C6 C5 112.5(17) 2_666 .
C8 C7 C6 116.4(16) . 2_666
O16 C8 O15 125(2) . .
O16 C8 C7 119.2(18) . .
O15 C8 C7 116.2(17) . .
O7 C9 O6 118.7(18) . .
O7 C9 C10 125(2) . .
O6 C9 C10 115(2) . .
O7 C9 Nd2 59.7(11) . .
O6 C9 Nd2 59.5(9) . .
C10 C9 Nd2 170.5(16) . .
C11 C10 C9 116.4(19) . .
C11 C10 H10A 108.2 . .
C9 C10 H10A 108.2 . .
C11 C10 H10B 108.2 . .
C9 C10 H10B 108.2 . .
H10A C10 H10B 107.3 . .
C10 C11 C12 115(2) . 2_676
C10 C11 H11A 108.5 . .
C12 C11 H11A 108.5 2_676 .
C10 C11 H11B 108.5 . .
C12 C11 H11B 108.5 2_676 .
H11A C11 H11B 107.5 . .
O14 C12 O11 120.2(17) . .
O14 C12 C11 122(2) . 2_676
O11 C12 C11 117.4(18) . 2_676
O14 C12 Nd1 59.6(10) . 1_655
O11 C12 Nd1 61.4(9) . 1_655
C11 C12 Nd1 174.8(15) 2_676 1_655
O13 Nd1 O16 78.1(4) . 1_455
O13 Nd1 O6 70.6(4) . .
O16 Nd1 O6 141.8(4) 1_455 .
O13 Nd1 O1 144.9(5) . 1_455
O16 Nd1 O1 74.8(4) 1_455 1_455
O6 Nd1 O1 142.0(5) . 1_455
O13 Nd1 O4 79.6(5) . .
O16 Nd1 O4 75.5(4) 1_455 .
O6 Nd1 O4 118.2(4) . .
O1 Nd1 O4 72.4(5) 1_455 .
O13 Nd1 O9 141.2(4) . 2_665
O16 Nd1 O9 140.7(4) 1_455 2_665
O6 Nd1 O9 73.2(4) . 2_665
O1 Nd1 O9 68.8(4) 1_455 2_665
O4 Nd1 O9 106.1(4) . 2_665
O13 Nd1 O14 74.9(5) . 1_455
O16 Nd1 O14 73.5(5) 1_455 1_455
O6 Nd1 O14 77.5(5) . 1_455
O1 Nd1 O14 117.2(4) 1_455 1_455
O4 Nd1 O14 143.1(5) . 1_455
O9 Nd1 O14 110.5(5) 2_665 1_455
O13 Nd1 O11 125.2(4) . 1_455
O16 Nd1 O11 77.4(4) 1_455 1_455
O6 Nd1 O11 103.1(4) . 1_455
O1 Nd1 O11 69.6(4) 1_455 1_455
O4 Nd1 O11 137.8(5) . 1_455
O9 Nd1 O11 76.5(4) 2_665 1_455
O14 Nd1 O11 51.4(4) 1_455 1_455
O13 Nd1 O3 71.4(5) . .
O16 Nd1 O3 120.5(4) 1_455 .
O6 Nd1 O3 69.5(4) . .
O1 Nd1 O3 104.1(4) 1_455 .
O4 Nd1 O3 49.8(4) . .
O9 Nd1 O3 83.2(4) 2_665 .
O14 Nd1 O3 138.7(5) 1_455 .
O11 Nd1 O3 159.7(4) 1_455 .
O13 Nd1 C12 98.5(6) . 1_455
O16 Nd1 C12 71.3(5) 1_455 1_455
O6 Nd1 C12 91.8(5) . 1_455
O1 Nd1 C12 93.6(6) 1_455 1_455
O4 Nd1 C12 146.4(5) . 1_455
O9 Nd1 C12 96.3(5) 2_665 1_455
O14 Nd1 C12 24.7(5) 1_455 1_455
O11 Nd1 C12 26.9(5) 1_455 1_455
O3 Nd1 C12 160.7(5) . 1_455
O13 Nd1 C5 73.7(5) . .
O16 Nd1 C5 98.3(5) 1_455 .
O6 Nd1 C5 93.6(5) . .
O1 Nd1 C5 88.5(5) 1_455 .
O4 Nd1 C5 25.1(5) . .
O9 Nd1 C5 95.2(5) 2_665 .
O14 Nd1 C5 148.5(5) 1_455 .
O11 Nd1 C5 158.1(5) 1_455 .
O3 Nd1 C5 24.7(5) . .
C12 Nd1 C5 168.3(6) 1_455 .
O13 Nd1 Nd2 74.0(3) . .
O16 Nd1 Nd2 148.2(3) 1_455 .
O6 Nd1 Nd2 36.0(3) . .
O1 Nd1 Nd2 122.7(3) 1_455 .
O4 Nd1 Nd2 84.6(3) . .
O9 Nd1 Nd2 68.6(2) 2_665 .
O14 Nd1 Nd2 112.6(4) 1_455 .
O11 Nd1 Nd2 131.9(3) 1_455 .
O3 Nd1 Nd2 34.8(3) . .
C12 Nd1 Nd2 127.4(4) 1_455 .
C5 Nd1 Nd2 59.5(4) . .
O8 Nd2 O12 78.5(5) 2_665 .
O8 Nd2 O11 141.3(5) 2_665 .
O12 Nd2 O11 71.3(5) . .
O8 Nd2 O3 74.4(5) 2_665 .
O12 Nd2 O3 144.0(5) . .
O11 Nd2 O3 142.4(5) . .
O8 Nd2 O2 76.2(5) 2_665 .
O12 Nd2 O2 78.5(5) . .
O11 Nd2 O2 119.1(5) . .
O3 Nd2 O2 72.4(5) . .
O8 Nd2 O6 77.0(4) 2_665 .
O12 Nd2 O6 126.4(5) . .
O11 Nd2 O6 102.0(4) . .
O3 Nd2 O6 69.5(5) . .
O2 Nd2 O6 137.9(5) . .
O8 Nd2 O15 140.4(4) 2_665 .
O12 Nd2 O15 141.1(5) . .
O11 Nd2 O15 73.2(4) . .
O3 Nd2 O15 69.1(4) . .
O2 Nd2 O15 106.0(5) . .
O6 Nd2 O15 76.3(4) . .
O8 Nd2 O7 73.0(5) 2_665 .
O12 Nd2 O7 77.2(5) . .
O11 Nd2 O7 77.1(5) . .
O3 Nd2 O7 115.9(5) . .
O2 Nd2 O7 143.8(5) . .
O6 Nd2 O7 50.2(5) . .
O15 Nd2 O7 109.8(5) . .
O8 Nd2 O1 121.6(4) 2_665 .
O12 Nd2 O1 69.5(5) . .
O11 Nd2 O1 69.3(4) . .
O3 Nd2 O1 105.6(4) . .
O2 Nd2 O1 50.7(4) . .
O6 Nd2 O1 159.7(4) . .
O15 Nd2 O1 83.5(4) . .
O7 Nd2 O1 138.5(5) . .
O8 Nd2 C1 99.9(6) 2_665 .
O12 Nd2 C1 72.1(5) . .
O11 Nd2 C1 93.3(5) . .
O3 Nd2 C1 89.6(5) . .
O2 Nd2 C1 26.3(5) . .
O6 Nd2 C1 159.0(5) . .
O15 Nd2 C1 94.7(5) . .
O7 Nd2 C1 149.3(5) . .
O1 Nd2 C1 24.4(5) . .
O8 Nd2 C9 71.6(5) 2_665 .
O12 Nd2 C9 100.3(6) . .
O11 Nd2 C9 90.4(5) . .
O3 Nd2 C9 93.2(6) . .
O2 Nd2 C9 147.3(5) . .
O6 Nd2 C9 26.4(5) . .
O15 Nd2 C9 95.4(5) . .
O7 Nd2 C9 23.9(5) . .
O1 Nd2 C9 159.2(6) . .
C1 Nd2 C9 169.9(6) . .
O8 Nd2 Nd1 65.3(3) 2_665 .
O12 Nd2 Nd1 141.4(4) . .
O11 Nd2 Nd1 132.1(3) . .
O3 Nd2 Nd1 36.4(3) . .
O2 Nd2 Nd1 104.2(4) . .
O6 Nd2 Nd1 34.4(3) . .
O15 Nd2 Nd1 76.2(3) . .
O7 Nd2 Nd1 79.7(3) . .
O1 Nd2 Nd1 141.5(3) . .
C1 Nd2 Nd1 125.3(4) . .
C9 Nd2 Nd1 56.8(5) . .
C1 O1 Nd1 158.8(13) . 1_655
C1 O1 Nd2 92.5(11) . .
Nd1 O1 Nd2 108.6(5) 1_655 .
C1 O2 Nd2 94.5(13) . .
C5 O3 Nd2 156.9(13) . .
C5 O3 Nd1 94.3(12) . .
Nd2 O3 Nd1 108.8(5) . .
C5 O4 Nd1 96.7(14) . .
C9 O6 Nd1 133.8(12) . .
C9 O6 Nd2 94.1(12) . .
Nd1 O6 Nd2 109.6(5) . .
C9 O7 Nd2 96.4(14) . .
C4 O8 Nd2 138.2(13) . 2_665
C4 O9 Nd1 130.1(12) . 2_665
C12 O11 Nd2 134.0(11) . .
C12 O11 Nd1 91.7(10) . 1_655
Nd2 O11 Nd1 109.8(5) . 1_655
Nd2 O12 H12C 115.4 . .
Nd2 O12 H12D 117.6 . .
H12C O12 H12D 101.0 . .
Nd1 O13 H13A 114.3 . .
Nd1 O13 H13B 113.6 . .
H13A O13 H13B 104.3 . .
C12 O14 Nd1 95.7(13) . 1_655
C8 O15 Nd2 132.1(14) . .
C8 O16 Nd1 138.6(13) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.21(2) .
C1 O2 1.29(2) .
C1 C2 1.57(3) .
C1 Nd2 2.911(19) .
C2 C3 1.57(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.54(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O9 1.23(2) .
C4 O8 1.26(2) .
C5 O3 1.23(2) .
C5 O4 1.26(2) .
C5 C6 1.57(3) .
C5 Nd1 2.94(2) .
C6 C7 1.53(2) 2_666
C7 C8 1.45(3) .
C7 C6 1.53(2) 2_666
C8 O16 1.26(2) .
C8 O15 1.27(2) .
C9 O7 1.21(3) .
C9 O6 1.32(2) .
C9 C10 1.43(3) .
C9 Nd2 2.97(2) .
C10 C11 1.42(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.60(3) 2_676
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O14 1.23(2) .
C12 O11 1.32(2) .
C12 C11 1.60(3) 2_676
C12 Nd1 2.925(19) 1_655
Nd1 O13 2.444(12) .
Nd1 O16 2.447(14) 1_455
Nd1 O6 2.463(14) .
Nd1 O1 2.467(13) 1_455
Nd1 O4 2.510(15) .
Nd1 O9 2.534(13) 2_665
Nd1 O14 2.536(14) 1_455
Nd1 O11 2.570(13) 1_455
Nd1 O3 2.574(13) .
Nd1 C12 2.925(19) 1_455
Nd1 Nd2 4.1071(15) .
Nd2 O8 2.378(15) 2_665
Nd2 O12 2.454(14) .
Nd2 O11 2.456(14) .
Nd2 O3 2.476(14) .
Nd2 O2 2.509(15) .
Nd2 O6 2.562(12) .
Nd2 O15 2.578(14) .
Nd2 O7 2.576(15) .
Nd2 O1 2.596(13) .
O1 Nd1 2.467(13) 1_655
O8 Nd2 2.378(15) 2_665
O9 Nd1 2.534(13) 2_665
O11 Nd1 2.570(13) 1_655
O12 H12C 1.0173 .
O12 H12D 1.0289 .
O13 H13A 0.9519 .
O13 H13B 0.9485 .
O14 Nd1 2.536(14) 1_655
O16 Nd1 2.447(14) 1_655
