#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202808.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_7202808
loop_
_publ_author_name
'Ye, Jun-Wei'
'Wang, Jia'
'Zhang, Jing-Ying'
'Zhang, Ping'
'Wang, Yue'
_publ_section_title
;
 Construction of 2-D lanthanide coordination frameworks: syntheses,
 structures and luminescent property
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              515
_journal_paper_doi               10.1039/b702106b
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C21 H19 N3 Nd O16'
_chemical_formula_weight         713.63
_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-97
_cell_angle_alpha                94.95(3)
_cell_angle_beta                 101.36(3)
_cell_angle_gamma                116.45(3)
_cell_formula_units_Z            2
_cell_length_a                   9.885(2)
_cell_length_b                   10.786(2)
_cell_length_c                   13.178(3)
_cell_measurement_reflns_used    8483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.50
_cell_volume                     1208.8(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999) and SHELXP97'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'Omega scan'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5402
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995) Progrom for Absorption Correcttion.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0872P)²+2.3693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                5037
_reflns_number_total             5402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702106b.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1208.8(4)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7202808
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_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
O16 O 0.695(3) 0.727(3) 0.742(2) 0.364(13) Uani 1 1 d U . .
O15 O 0.5345(19) 0.4563(19) 0.6968(13) 0.242(7) Uani 1 1 d U . .
Nd1 Nd 0.73564(2) -0.03320(2) 0.514063(17) 0.02994(10) Uani 1 1 d . . .
O1 O 0.9977(4) 0.1490(3) 0.5473(3) 0.0484(9) Uani 1 1 d . . .
O2 O 1.2467(4) 0.2453(4) 0.5461(3) 0.0491(9) Uani 1 1 d . . .
O3 O 1.5197(4) 0.7779(4) 0.5580(3) 0.0459(8) Uani 1 1 d . . .
O4 O 1.3553(5) 0.8674(3) 0.5317(3) 0.0447(8) Uani 1 1 d . . .
O5 O 0.9324(7) 0.6744(6) 0.7124(6) 0.0910(19) Uani 1 1 d . . .
O6 O 0.8153(5) 0.4537(5) 0.7055(5) 0.0735(14) Uani 1 1 d . . .
O7 O 0.5337(4) -0.1445(4) 0.3398(3) 0.0405(7) Uani 1 1 d . . .
O8 O 0.7753(4) -0.0133(4) 0.3301(3) 0.0461(8) Uani 1 1 d . . .
O9 O 0.8610(13) 0.0628(12) -0.0187(8) 0.154(4) Uani 1 1 d U . .
O10 O 0.6743(11) -0.0523(9) -0.1654(5) 0.126(3) Uani 1 1 d U . .
O11 O 0.1552(12) -0.3991(12) -0.1275(6) 0.152(3) Uani 1 1 d U . .
O12 O 0.1052(11) -0.3632(12) 0.0202(8) 0.143(3) Uani 1 1 d U . .
O13 O 0.8979(5) -0.0675(5) 0.6726(3) 0.0581(10) Uani 1 1 d . . .
O14 O 0.7272(4) 0.0940(4) 0.6779(3) 0.0444(8) Uani 1 1 d . . .
N1 N 0.9206(5) 0.5577(5) 0.6920(4) 0.0480(10) Uani 1 1 d . . .
N2 N 0.1961(11) -0.3444(11) -0.0341(6) 0.104(3) Uani 1 1 d . . .
N3 N 0.1046(15) 0.2399(13) 0.9441(11) 0.129(4) Uani 1 1 d . . .
H3A H 0.0090 0.1747 0.9308 0.155 Uiso 1 1 calc R . .
C1 C 1.1435(5) 0.3981(4) 0.5876(3) 0.0302(8) Uani 1 1 d . . .
C2 C 1.2656(5) 0.5174(4) 0.5697(3) 0.0302(8) Uani 1 1 d . . .
H2A H 1.3444 0.5091 0.5460 0.036 Uiso 1 1 calc R . .
C3 C 1.2706(5) 0.6493(4) 0.5871(3) 0.0306(8) Uani 1 1 d . . .
C4 C 1.1567(5) 0.6630(4) 0.6279(3) 0.0331(8) Uani 1 1 d . . .
H4A H 1.1590 0.7502 0.6407 0.040 Uiso 1 1 calc R . .
C5 C 1.0406(5) 0.5441(5) 0.6488(4) 0.0336(8) Uani 1 1 d . . .
C6 C 1.0309(5) 0.4126(4) 0.6290(3) 0.0328(8) Uani 1 1 d . . .
H6A H 0.9503 0.3346 0.6430 0.039 Uiso 1 1 calc R . .
C7 C 1.1289(5) 0.2538(4) 0.5582(3) 0.0330(8) Uani 1 1 d . . .
C8 C 1.3908(5) 0.7737(4) 0.5571(3) 0.0339(9) Uani 1 1 d . . .
C9 C 0.5725(7) -0.1226(6) 0.1690(4) 0.0470(11) Uani 1 1 d . . .
C10 C 0.6710(9) -0.0607(7) 0.1069(5) 0.0584(15) Uani 1 1 d . . .
H10A H 0.7756 0.0034 0.1386 0.070 Uiso 1 1 calc R . .
C11 C 0.6160(12) -0.0930(9) -0.0035(6) 0.074(2) Uani 1 1 d . . .
C12 C 0.4590(12) -0.1887(9) -0.0498(5) 0.076(2) Uani 1 1 d . . .
H12A H 0.4198 -0.2128 -0.1228 0.091 Uiso 1 1 calc R . .
C13 C 0.3653(10) -0.2452(9) 0.0127(5) 0.0698(19) Uani 1 1 d . . .
C14 C 0.4155(8) -0.2164(7) 0.1217(5) 0.0533(13) Uani 1 1 d . . .
H14B H 0.3464 -0.2585 0.1622 0.064 Uiso 1 1 calc R . .
C15 C 0.6319(6) -0.0914(5) 0.2867(4) 0.0390(9) Uani 1 1 d . . .
C16 C 0.7233(16) -0.0229(12) -0.0708(8) 0.103(4) Uani 1 1 d . . .
C17 C 0.1684(16) 0.2797(14) 0.8683(12) 0.122(4) Uani 1 1 d . . .
H17A H 0.1087 0.2388 0.7989 0.146 Uiso 1 1 calc R . .
C18 C 0.3218(18) 0.3809(15) 0.8872(14) 0.138(6) Uani 1 1 d . . .
H18A H 0.3635 0.4063 0.8302 0.165 Uiso 1 1 calc R . .
C19 C 0.4167(17) 0.4465(13) 0.9889(13) 0.118(5) Uani 1 1 d . . .
C20 C 0.3420(16) 0.4063(14) 1.0675(13) 0.124(5) Uani 1 1 d . . .
H20A H 0.3945 0.4500 1.1377 0.149 Uiso 1 1 calc R . .
C21 C 0.1872(17) 0.2997(16) 1.0410(15) 0.134(6) Uani 1 1 d . . .
H21A H 0.1405 0.2698 1.0953 0.161 Uiso 1 1 calc R . .
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 O4 89.37(13) . 2_766 ?
O1 Nd1 O3 154.68(14) . 1_445 ?
O4 Nd1 O3 105.29(13) 2_766 1_445 ?
O1 Nd1 O2 102.85(13) . 2_756 ?
O4 Nd1 O2 147.17(14) 2_766 2_756 ?
O3 Nd1 O2 75.99(13) 1_445 2_756 ?
O1 Nd1 O14 86.10(14) . . ?
O4 Nd1 O14 70.95(12) 2_766 . ?
O3 Nd1 O14 79.60(13) 1_445 . ?
O2 Nd1 O14 139.29(13) 2_756 . ?
O1 Nd1 O7 127.54(13) . . ?
O4 Nd1 O7 72.71(13) 2_766 . ?
O3 Nd1 O7 77.20(13) 1_445 . ?
O2 Nd1 O7 75.76(13) 2_756 . ?
O14 Nd1 O7 129.28(12) . . ?
O1 Nd1 O8 76.67(14) . . ?
O4 Nd1 O8 78.02(13) 2_766 . ?
O3 Nd1 O8 126.01(13) 1_445 . ?
O2 Nd1 O8 75.46(13) 2_756 . ?
O14 Nd1 O8 144.55(12) . . ?
O7 Nd1 O8 51.80(11) . . ?
O1 Nd1 O13 72.35(14) . . ?
O4 Nd1 O13 138.64(14) 2_766 . ?
O3 Nd1 O13 83.22(14) 1_445 . ?
O2 Nd1 O13 74.11(15) 2_756 . ?
O14 Nd1 O13 71.06(14) . . ?
O7 Nd1 O13 147.21(13) . . ?
O8 Nd1 O13 129.72(14) . . ?
O1 Nd1 C15 102.08(15) . . ?
O4 Nd1 C15 73.68(13) 2_766 . ?
O3 Nd1 C15 101.83(14) 1_445 . ?
O2 Nd1 C15 73.99(14) 2_756 . ?
O14 Nd1 C15 143.57(13) . . ?
O7 Nd1 C15 25.97(12) . . ?
O8 Nd1 C15 25.83(13) . . ?
O13 Nd1 C15 145.33(15) . . ?
C7 O1 Nd1 172.6(3) . . ?
C7 O2 Nd1 128.1(3) . 2_756 ?
C8 O3 Nd1 125.2(3) . 1_665 ?
C8 O4 Nd1 174.7(3) . 2_766 ?
C15 O7 Nd1 93.9(3) . . ?
C15 O8 Nd1 92.4(3) . . ?
O6 N1 O5 122.7(5) . . ?
O6 N1 C5 119.1(5) . . ?
O5 N1 C5 118.2(4) . . ?
O11 N2 O12 123.4(10) . . ?
O11 N2 C13 117.3(10) . . ?
O12 N2 C13 119.2(7) . . ?
C17 N3 C21 119.0(14) . . ?
C17 N3 H3A 120.5 . . ?
C21 N3 H3A 120.5 . . ?
C6 C1 C2 119.4(4) . . ?
C6 C1 C7 120.0(4) . . ?
C2 C1 C7 120.6(4) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 C8 119.6(4) . . ?
C2 C3 C8 120.8(4) . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C6 C5 C4 122.7(4) . . ?
C6 C5 N1 118.5(4) . . ?
C4 C5 N1 118.9(4) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 H6A 120.5 . . ?
C1 C6 H6A 120.5 . . ?
O1 C7 O2 124.0(4) . . ?
O1 C7 C1 117.5(4) . . ?
O2 C7 C1 118.5(4) . . ?
O3 C8 O4 124.2(4) . . ?
O3 C8 C3 118.1(4) . . ?
O4 C8 C3 117.7(4) . . ?
C10 C9 C14 119.5(5) . . ?
C10 C9 C15 121.1(5) . . ?
C14 C9 C15 119.4(5) . . ?
C9 C10 C11 121.0(7) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 C16 120.5(8) . . ?
C10 C11 C16 120.7(9) . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 123.9(8) . . ?
C12 C13 N2 120.2(7) . . ?
C14 C13 N2 115.9(8) . . ?
C13 C14 C9 117.9(6) . . ?
C13 C14 H14B 121.1 . . ?
C9 C14 H14B 121.1 . . ?
O7 C15 O8 121.9(4) . . ?
O7 C15 C9 118.1(4) . . ?
O8 C15 C9 120.0(4) . . ?
O7 C15 Nd1 60.1(2) . . ?
O8 C15 Nd1 61.8(3) . . ?
C9 C15 Nd1 178.0(4) . . ?
O9 C16 O10 126.5(10) . . ?
O9 C16 C11 113.8(9) . . ?
O10 C16 C11 119.8(12) . . ?
N3 C17 C18 121.8(16) . . ?
N3 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C19 121.9(11) . . ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C18 C19 C20 114.5(14) . . ?
C18 C19 C19 122.7(14) . 2_667 ?
C20 C19 C19 123(2) . 2_667 ?
C21 C20 C19 119.5(16) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
N3 C21 C20 123.1(12) . . ?
N3 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
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
O15 O15 0.00(7) 1 ?
Nd1 O1 2.373(3) . ?
Nd1 O4 2.403(3) 2_766 ?
Nd1 O3 2.421(3) 1_445 ?
Nd1 O2 2.448(4) 2_756 ?
Nd1 O14 2.493(4) . ?
Nd1 O7 2.506(4) . ?
Nd1 O8 2.544(4) . ?
Nd1 O13 2.533(4) . ?
Nd1 C15 2.884(5) . ?
O1 C7 1.254(5) . ?
O2 C7 1.247(6) . ?
O2 Nd1 2.448(3) 2_756 ?
O3 C8 1.252(6) . ?
O3 Nd1 2.421(3) 1_665 ?
O4 C8 1.258(6) . ?
O4 Nd1 2.403(3) 2_766 ?
O5 N1 1.212(7) . ?
O6 N1 1.200(6) . ?
O7 C15 1.266(6) . ?
O8 C15 1.257(6) . ?
O9 C16 1.257(15) . ?
O10 C16 1.203(12) . ?
O11 N2 1.222(10) . ?
O12 N2 1.215(12) . ?
N1 C5 1.469(6) . ?
N2 C13 1.486(12) . ?
N3 C17 1.288(14) . ?
N3 C21 1.301(19) . ?
N3 H3A 0.8600 . ?
C1 C6 1.393(6) . ?
C1 C2 1.397(5) . ?
C1 C7 1.505(6) . ?
C2 C3 1.398(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(6) . ?
C3 C8 1.492(5) . ?
C4 C5 1.383(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(6) . ?
C6 H6A 0.9300 . ?
C9 C10 1.376(8) . ?
C9 C14 1.390(9) . ?
C9 C15 1.496(7) . ?
C10 C11 1.402(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(13) . ?
C11 C16 1.501(11) . ?
C12 C13 1.338(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.383(9) . ?
C14 H14B 0.9300 . ?
C17 C18 1.373(19) . ?
C17 H17A 0.9300 . ?
C18 C19 1.39(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(15) . ?
C19 C19 1.48(3) 2_667 ?
C20 C21 1.39(2) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
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
N3 H3A O9 0.86 1.73 2.493(13) 146.8 1_456
C4 H4A O8 0.93 2.59 3.501(6) 167.7 2_766
C21 H21A O16 0.93 2.41 2.96(3) 117.5 2_667
C20 H20A O15 0.93 2.16 3.07(2) 167.2 2_667
C18 H18A O15 0.93 2.60 3.50(2) 164.2 1
C20 H20A O15 0.93 2.16 3.07(2) 167.2 2_667
