#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:17:09 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143498 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035249.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_7035249
loop_
_publ_author_name
'Bag, Partha Pratim'
'Wang, Xu-Sheng'
'Cao, Rong'
_publ_section_title
;
 Microwave-assisted large scale synthesis of lanthanide metal-organic
 frameworks (Ln-MOFs), having a preferred conformation and
 photoluminescence properties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11954
_journal_page_last               11962
_journal_paper_doi               10.1039/c5dt01598g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C30 H27 Cl N5 Nd O14'
_chemical_formula_weight         861.26
_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
_audit_update_record
;
2015-03-10 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                106.347(2)
_cell_angle_beta                 98.6300(10)
_cell_angle_gamma                100.059(2)
_cell_formula_units_Z            2
_cell_length_a                   9.52970(10)
_cell_length_b                   12.6996(3)
_cell_length_c                   18.8203(3)
_cell_measurement_reflns_used    12617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0620
_cell_measurement_theta_min      3.0950
_cell_volume                     2103.64(7)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20573
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.0803
_exptl_crystal_size_mid          0.0511
_exptl_crystal_size_min          0.0337
_platon_squeeze_details
;
;
_refine_diff_density_max         5.186
_refine_diff_density_min         -3.434
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0634
_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)+(0.1224P)²+7.6186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                7985
_reflns_number_total             8882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01598g2.cif
_cod_data_source_block           Nd_final
_cod_depositor_comments
'Adding full bibliography for 7035246--7035254.cif.'
_cod_original_cell_volume        2103.64(6)
_cod_database_code               7035249
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
Nd1 Nd -0.23335(3) 0.98368(2) -0.003316(13) 0.01757(13) Uani 1 1 d .
O6 O -0.5458(4) 0.0301(4) -0.9132(2) 0.0256(9) Uani 1 1 d .
N2 N 0.0005(5) 0.1483(4) -0.3201(3) 0.0226(10) Uani 1 1 d .
O5 O -0.3134(4) 0.0244(4) -0.8826(2) 0.0305(10) Uani 1 1 d .
O3 O -0.1392(4) 0.0652(4) -0.0960(2) 0.0297(9) Uani 1 1 d .
O2 O 0.0087(4) 0.8909(4) -0.0739(2) 0.0271(9) Uani 1 1 d .
N1 N -0.0413(6) 0.6073(4) -0.3254(3) 0.0262(10) Uani 1 1 d .
O1 O -0.2302(5) 0.8229(4) -0.1122(2) 0.0313(10) Uani 1 1 d .
O4 O 0.1053(4) 0.1200(4) -0.0635(2) 0.0283(9) Uani 1 1 d .
N3 N -0.4337(5) 0.1672(5) -0.6334(3) 0.0272(11) Uani 1 1 d .
C10 C -0.0801(6) 0.2317(5) -0.4220(3) 0.0213(11) Uani 1 1 d .
C30 C -0.4325(6) 0.0414(5) -0.8671(3) 0.0205(10) Uani 1 1 d .
C27 C -0.4350(6) 0.0825(5) -0.7837(3) 0.0212(11) Uani 1 1 d .
C8 C -0.0946(6) 0.4182(5) -0.4259(3) 0.0221(11) Uani 1 1 d .
C28 C -0.5624(6) 0.1021(5) -0.7598(3) 0.0254(12) Uani 1 1 d .
H28 H -0.6512 0.0861 -0.7956 0.030 Uiso 1 1 calc R
O9 O 0.4002(9) -0.3685(8) -0.2899(5) 0.0829(10) Uani 1 1 d .
O7 O -0.4161(5) 0.8096(4) -0.0062(3) 0.0434(12) Uani 1 1 d .
C25 C -0.3125(6) 0.1457(5) -0.6539(3) 0.0269(12) Uani 1 1 d .
H25 H -0.2270 0.1597 -0.6163 0.032 Uiso 1 1 calc R
C13 C -0.2277(7) 0.3753(6) -0.4766(3) 0.0278(12) Uani 1 1 d .
C9 C -0.0205(6) 0.3467(5) -0.3975(3) 0.0206(10) Uani 1 1 d .
C12 C -0.2904(6) 0.2580(6) -0.4977(3) 0.0295(13) Uani 1 1 d .
C11 C -0.2180(6) 0.1861(5) -0.4715(3) 0.0269(12) Uani 1 1 d .
C1 C -0.1025(6) 0.8235(5) -0.1200(3) 0.0247(11) Uani 1 1 d .
C20 C -0.0114(6) 0.1185(5) -0.1833(3) 0.0263(12) Uani 1 1 d .
O8 O -0.2798(6) 1.1753(4) 0.0252(3) 0.0463(13) Uani 1 1 d .
C26 C -0.3090(6) 0.1028(5) -0.7296(3) 0.0238(11) Uani 1 1 d .
H26 H -0.2216 0.0874 -0.7442 0.029 Uiso 1 1 calc R
C6 C 0.0592(7) 0.7376(5) -0.2029(4) 0.0309(13) Uani 1 1 d .
H6 H 0.1423 0.7811 -0.1647 0.037 Uiso 1 1 calc R
C23 C -0.0167(7) 0.1002(6) -0.1071(3) 0.0305(9) Uani 1 1 d .
C3 C -0.1981(7) 0.6756(5) -0.2467(3) 0.0301(13) Uani 1 1 d .
H3 H -0.2942 0.6760 -0.2388 0.036 Uiso 1 1 calc R
C15 C 0.1230(7) 0.3962(6) -0.3405(4) 0.0319(13) Uani 1 1 d .
H15A H 0.1576 0.3360 -0.3251 0.048 Uiso 1 1 calc R
H15B H 0.1090 0.4525 -0.2960 0.048 Uiso 1 1 calc R
H15C H 0.1952 0.4320 -0.3636 0.048 Uiso 1 1 calc R
C17 C 0.0067(7) 0.1537(5) -0.3996(3) 0.0280(12) Uani 1 1 d .
H17A H 0.1096 0.1792 -0.4020 0.034 Uiso 1 1 calc R
H17B H -0.0310 0.0770 -0.4364 0.034 Uiso 1 1 calc R
C18 C -0.1258(6) 0.1436(5) -0.2969(4) 0.0280(12) Uani 1 1 d .
H18 H -0.2097 0.1503 -0.3281 0.034 Uiso 1 1 calc R
C2 C -0.0793(6) 0.7425(5) -0.1909(3) 0.0255(12) Uani 1 1 d .
C29 C -0.5572(6) 0.1452(6) -0.6832(3) 0.0297(13) Uani 1 1 d .
H29 H -0.6431 0.1592 -0.6661 0.036 Uiso 1 1 calc R
C21 C 0.1180(7) 0.1252(6) -0.2085(4) 0.0339(14) Uani 1 1 d .
H21 H 0.2039 0.1208 -0.1776 0.041 Uiso 1 1 calc R
C19 C -0.1336(6) 0.1293(5) -0.2284(3) 0.0267(12) Uani 1 1 d .
H19 H -0.2229 0.1267 -0.2116 0.032 Uiso 1 1 calc R
C5 C 0.0759(7) 0.6692(5) -0.2707(4) 0.0321(13) Uani 1 1 d .
H5 H 0.1710 0.6656 -0.2791 0.039 Uiso 1 1 calc R
C4 C -0.1770(7) 0.6085(5) -0.3138(3) 0.0279(12) Uani 1 1 d .
H4 H -0.2587 0.5627 -0.3521 0.033 Uiso 1 1 calc R
C7 C -0.0210(7) 0.5431(5) -0.4012(3) 0.0294(13) Uani 1 1 d .
H7A H 0.0847 0.5510 -0.3999 0.035 Uiso 1 1 calc R
H7B H -0.0609 0.5763 -0.4393 0.035 Uiso 1 1 calc R
C24 C -0.4409(7) 0.2109(6) -0.5496(3) 0.0305(9) Uani 1 1 d .
H24A H -0.4966 0.2706 -0.5425 0.037 Uiso 1 1 calc R
H24B H -0.4938 0.1485 -0.5351 0.037 Uiso 1 1 calc R
C14 C -0.3109(9) 0.4484(8) -0.5095(4) 0.0441(18) Uani 1 1 d .
H14A H -0.3924 0.4603 -0.4844 0.066 Uiso 1 1 calc R
H14B H -0.3484 0.4108 -0.5640 0.066 Uiso 1 1 calc R
H14C H -0.2454 0.5214 -0.5014 0.066 Uiso 1 1 calc R
C22 C 0.1217(7) 0.1382(6) -0.2786(4) 0.0327(14) Uani 1 1 d .
H22 H 0.2090 0.1401 -0.2972 0.039 Uiso 1 1 calc R
C16 C -0.2824(9) 0.0609(7) -0.4972(4) 0.049(2) Uani 1 1 d .
H16A H -0.3811 0.0446 -0.5276 0.074 Uiso 1 1 calc R
H16B H -0.2863 0.0354 -0.4528 0.074 Uiso 1 1 calc R
H16C H -0.2215 0.0212 -0.5278 0.074 Uiso 1 1 calc R
Cl1 Cl -0.5021(3) 0.1332(3) -0.3197(2) 0.0901(10) Uani 1 1 d .
O10 O 0.3820(7) -0.3145(8) -0.1716(4) 0.078(2) Uani 1 1 d .
N4 N 0.4233(8) -0.3734(6) -0.2250(5) 0.0578(19) Uani 1 1 d .
O11 O 0.4900(8) -0.4459(7) -0.2139(5) 0.080(2) Uani 1 1 d .
N5 N -0.0992(11) -0.1636(10) -0.4009(6) 0.0829(10) Uani 1 1 d .
O13 O -0.2145(9) -0.2539(8) -0.4274(5) 0.0829(10) Uani 1 1 d .
O14 O -0.0084(9) -0.1088(8) -0.4258(5) 0.0829(10) Uani 1 1 d .
O12 O -0.0461(9) -0.1418(8) -0.3331(5) 0.0829(10) 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'
Cl Cl 0.1484 0.1585 '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'
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
O6 Nd1 O2 144.72(15) 2_464 2_575
O6 Nd1 O4 143.16(15) 2_464 2_565
O2 Nd1 O4 71.99(15) 2_575 2_565
O6 Nd1 O5 99.97(13) 2_464 1_566
O2 Nd1 O5 83.01(14) 2_575 1_566
O4 Nd1 O5 76.88(15) 2_565 1_566
O6 Nd1 O1 78.95(14) 2_464 .
O2 Nd1 O1 120.48(14) 2_575 .
O4 Nd1 O1 81.08(15) 2_565 .
O5 Nd1 O1 140.47(16) 1_566 .
O6 Nd1 O3 79.08(14) 2_464 1_565
O2 Nd1 O3 79.11(15) 2_575 1_565
O4 Nd1 O3 124.05(14) 2_565 1_565
O5 Nd1 O3 145.29(16) 1_566 1_565
O1 Nd1 O3 73.90(16) . 1_565
O6 Nd1 O8 73.09(15) 2_464 .
O2 Nd1 O8 74.30(15) 2_575 .
O4 Nd1 O8 136.95(16) 2_565 .
O5 Nd1 O8 73.14(18) 1_566 .
O1 Nd1 O8 140.23(17) . .
O3 Nd1 O8 73.48(18) 1_565 .
O6 Nd1 O7 72.09(16) 2_464 .
O2 Nd1 O7 139.89(16) 2_575 .
O4 Nd1 O7 72.12(15) 2_565 .
O5 Nd1 O7 71.95(17) 1_566 .
O1 Nd1 O7 70.21(17) . .
O3 Nd1 O7 137.30(17) 1_565 .
O8 Nd1 O7 124.45(18) . .
C30 O6 Nd1 176.8(4) . 2_464
C18 N2 C22 122.4(5) . .
C18 N2 C17 120.0(5) . .
C22 N2 C17 117.3(5) . .
C30 O5 Nd1 131.0(3) . 1_544
C23 O3 Nd1 136.0(4) . 1_545
C1 O2 Nd1 174.1(4) . 2_575
C4 N1 C5 120.5(5) . .
C4 N1 C7 119.5(5) . .
C5 N1 C7 119.9(5) . .
C1 O1 Nd1 110.0(3) . .
C23 O4 Nd1 135.8(4) . 2_565
C25 N3 C29 122.2(5) . .
C25 N3 C24 121.2(5) . .
C29 N3 C24 116.4(5) . .
C9 C10 C11 120.7(5) . .
C9 C10 C17 119.7(5) . .
C11 C10 C17 119.4(5) . .
O6 C30 O5 126.2(5) . .
O6 C30 C27 117.7(5) . .
O5 C30 C27 116.1(5) . .
C26 C27 C28 118.8(5) . .
C26 C27 C30 120.1(5) . .
C28 C27 C30 121.0(5) . .
C13 C8 C9 120.9(5) . .
C13 C8 C7 121.2(5) . .
C9 C8 C7 117.9(5) . .
C29 C28 C27 118.8(5) . .
N3 C25 C26 120.6(5) . .
C8 C13 C12 118.6(6) . .
C8 C13 C14 122.9(6) . .
C12 C13 C14 118.5(6) . .
C10 C9 C8 119.5(5) . .
C10 C9 C15 120.6(5) . .
C8 C9 C15 119.8(5) . .
C11 C12 C13 121.3(5) . .
C11 C12 C24 119.5(6) . .
C13 C12 C24 119.1(6) . .
C12 C11 C10 118.8(6) . .
C12 C11 C16 121.0(6) . .
C10 C11 C16 120.2(6) . .
O1 C1 O2 124.1(5) . .
O1 C1 C2 118.0(5) . .
O2 C1 C2 117.8(5) . .
C21 C20 C19 118.7(5) . .
C21 C20 C23 119.7(5) . .
C19 C20 C23 121.6(5) . .
C25 C26 C27 118.9(5) . .
C5 C6 C2 119.5(6) . .
O3 C23 O4 127.8(5) . .
O3 C23 C20 116.9(5) . .
O4 C23 C20 115.3(5) . .
C4 C3 C2 119.9(6) . .
C10 C17 N2 112.9(5) . .
N2 C18 C19 119.8(5) . .
C6 C2 C3 118.9(5) . .
C6 C2 C1 121.2(5) . .
C3 C2 C1 119.9(5) . .
N3 C29 C28 120.6(5) . .
C22 C21 C20 119.7(6) . .
C18 C19 C20 120.0(5) . .
N1 C5 C6 120.8(6) . .
N1 C4 C3 120.4(5) . .
N1 C7 C8 113.2(5) . .
C12 C24 N3 112.5(4) . .
N2 C22 C21 119.2(5) . .
O9 N4 O10 124.6(9) . .
O9 N4 O11 116.6(9) . .
O10 N4 O11 118.8(9) . .
O12 N5 O14 105.6(10) . .
O12 N5 O13 113.1(9) . .
O14 N5 O13 139.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O6 2.377(4) 2_464
Nd1 O2 2.409(4) 2_575
Nd1 O4 2.415(4) 2_565
Nd1 O5 2.450(4) 1_566
Nd1 O1 2.461(4) .
Nd1 O3 2.466(4) 1_565
Nd1 O8 2.474(5) .
Nd1 O7 2.546(5) .
O6 C30 1.239(7) .
O6 Nd1 2.377(4) 2_464
N2 C18 1.338(7) .
N2 C22 1.340(8) .
N2 C17 1.526(7) .
O5 C30 1.254(7) .
O5 Nd1 2.450(4) 1_544
O3 C23 1.244(7) .
O3 Nd1 2.466(4) 1_545
O2 C1 1.264(7) .
O2 Nd1 2.409(4) 2_575
N1 C4 1.346(8) .
N1 C5 1.348(8) .
N1 C7 1.490(7) .
O1 C1 1.247(7) .
O4 C23 1.259(7) .
O4 Nd1 2.415(4) 2_565
N3 C25 1.320(8) .
N3 C29 1.322(8) .
N3 C24 1.535(7) .
C10 C9 1.386(8) .
C10 C11 1.412(8) .
C10 C17 1.503(8) .
C30 C27 1.513(7) .
C27 C26 1.387(8) .
C27 C28 1.395(7) .
C8 C13 1.385(8) .
C8 C9 1.412(8) .
C8 C7 1.523(8) .
C28 C29 1.381(8) .
O9 N4 1.230(11) .
C25 C26 1.381(8) .
C13 C12 1.420(10) .
C13 C14 1.521(9) .
C9 C15 1.515(8) .
C12 C11 1.387(9) .
C12 C24 1.523(8) .
C11 C16 1.509(10) .
C1 C2 1.510(8) .
C20 C21 1.384(8) .
C20 C19 1.386(8) .
C20 C23 1.522(8) .
C6 C5 1.376(9) .
C6 C2 1.382(8) .
C3 C4 1.375(8) .
C3 C2 1.383(8) .
C18 C19 1.362(8) .
C21 C22 1.381(9) .
O10 N4 1.234(10) .
N4 O11 1.252(10) .
N5 O12 1.233(12) .
N5 O14 1.244(12) .
N5 O13 1.358(13) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.006 0.500 0.000 588.8 32.1
