#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:17:09 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143498 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035247.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_7035247
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 Ce Cl N5 O14'
_chemical_formula_weight         857.14
_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                106.077(3)
_cell_angle_beta                 98.874(3)
_cell_angle_gamma                100.643(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5251(3)
_cell_length_b                   12.5605(4)
_cell_length_c                   18.9231(6)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5410
_cell_measurement_theta_min      3.7610
_cell_volume                     2086.81(13)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15762
_diffrn_reflns_theta_full        73.63
_diffrn_reflns_theta_max         73.63
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    9.563
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.0793
_exptl_crystal_size_mid          0.0542
_exptl_crystal_size_min          0.0321
_platon_squeeze_details
;
;
_refine_diff_density_max         2.613
_refine_diff_density_min         -2.380
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         8067
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1275P)²+1.6970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                7472
_reflns_number_total             8067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01598g2.cif
_cod_data_source_block           ce_final
_cod_depositor_comments
'Adding full bibliography for 7035246--7035254.cif.'
_cod_original_cell_volume        2086.80(11)
_cod_database_code               7035247
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
Ce1 Ce -0.76587(2) -0.98221(2) -0.996089(12) 0.02684(13) Uani 1 1 d .
O1 O -0.5422(4) -0.9706(4) -0.91245(19) 0.0353(8) Uani 1 1 d .
O2 O -0.3112(4) -0.9797(4) -0.88135(19) 0.0385(9) Uani 1 1 d .
O5 O 0.0020(4) -0.1087(3) -0.0758(2) 0.0388(8) Uani 1 1 d .
N1 N -0.4319(5) -0.8407(5) -0.6329(3) 0.0390(6) Uani 1 1 d .
O6 O -0.2368(4) -0.1811(4) -0.1164(2) 0.0463(10) Uani 1 1 d .
N2 N 0.0051(5) -0.8470(4) -0.3178(3) 0.0325(9) Uani 1 1 d .
O3 O 0.1063(4) -0.8732(4) -0.0613(2) 0.0427(9) Uani 1 1 d .
O4 O -0.1396(4) -0.9293(4) -0.0951(2) 0.0433(9) Uani 1 1 d .
N3 N -0.0451(5) -0.3896(4) -0.3269(3) 0.0375(10) Uani 1 1 d .
C10 C -0.0759(5) -0.7676(4) -0.4215(3) 0.0298(10) Uani 1 1 d .
C30 C -0.1085(6) -0.1766(5) -0.1228(3) 0.0383(11) Uani 1 1 d .
C2 C -0.4338(5) -0.9234(4) -0.7831(3) 0.0296(10) Uani 1 1 d .
C12 C -0.0946(6) -0.5811(5) -0.4267(3) 0.0346(11) Uani 1 1 d .
C1 C -0.4299(5) -0.9621(4) -0.8660(3) 0.0304(10) Uani 1 1 d .
C11 C -0.0191(5) -0.6515(4) -0.3977(3) 0.0302(10) Uani 1 1 d .
O7 O -0.5771(5) -0.8018(4) -0.9895(3) 0.0586(12) Uani 1 1 d .
C6 C -0.5601(6) -0.9036(6) -0.7596(3) 0.0416(8) Uani 1 1 d .
H6 H -0.6482 -0.9181 -0.7957 0.050 Uiso 1 1 calc R
C8 C -0.2894(6) -0.7466(6) -0.4983(3) 0.0416(8) Uani 1 1 d .
C3 C -0.3077(5) -0.9039(5) -0.7288(3) 0.0338(10) Uani 1 1 d .
H3 H -0.2205 -0.9192 -0.7433 0.041 Uiso 1 1 calc R
C5 C -0.5576(6) -0.8630(5) -0.6843(3) 0.0390(12) Uani 1 1 d .
H5 H -0.6445 -0.8505 -0.6682 0.047 Uiso 1 1 calc R
C13 C -0.2293(6) -0.6273(5) -0.4771(3) 0.0385(12) Uani 1 1 d .
C4 C -0.3100(6) -0.8619(6) -0.6532(3) 0.0387(12) Uani 1 1 d .
H4 H -0.2241 -0.8483 -0.6158 0.046 Uiso 1 1 calc R
C27 C -0.0838(6) -0.2580(5) -0.1947(3) 0.0391(12) Uani 1 1 d .
C20 C -0.0087(6) -0.8737(5) -0.1808(3) 0.0375(11) Uani 1 1 d .
C9 C -0.2138(6) -0.8168(5) -0.4717(3) 0.0360(11) Uani 1 1 d .
C22 C -0.1211(6) -0.8522(5) -0.2955(3) 0.0391(11) Uani 1 1 d .
H22 H -0.2050 -0.8470 -0.3275 0.047 Uiso 1 1 calc R
C17 C 0.0111(6) -0.8450(5) -0.3979(3) 0.0359(11) Uani 1 1 d .
H17A H 0.1143 -0.8191 -0.4005 0.043 Uiso 1 1 calc R
H17B H -0.0275 -0.9234 -0.4335 0.043 Uiso 1 1 calc R
C19 C 0.1224(7) -0.8665(6) -0.2054(4) 0.0463(14) Uani 1 1 d .
H19 H 0.2081 -0.8700 -0.1738 0.056 Uiso 1 1 calc R
C21 C -0.1306(6) -0.8652(5) -0.2269(3) 0.0382(11) Uani 1 1 d .
H21 H -0.2207 -0.8683 -0.2109 0.046 Uiso 1 1 calc R
C16 C 0.1241(6) -0.5986(5) -0.3406(3) 0.0424(13) Uani 1 1 d .
H16A H 0.1627 -0.6586 -0.3264 0.064 Uiso 1 1 calc R
H16B H 0.1080 -0.5448 -0.2958 0.064 Uiso 1 1 calc R
H16C H 0.1945 -0.5580 -0.3626 0.064 Uiso 1 1 calc R
C26 C 0.0549(7) -0.2606(5) -0.2053(4) 0.0460(14) Uani 1 1 d .
H26 H 0.1377 -0.2165 -0.1665 0.055 Uiso 1 1 calc R
C28 C -0.2025(6) -0.3238(5) -0.2502(3) 0.0432(13) Uani 1 1 d .
H28 H -0.2988 -0.3231 -0.2428 0.052 Uiso 1 1 calc R
C25 C 0.0728(7) -0.3274(5) -0.2722(4) 0.0438(13) Uani 1 1 d .
H25 H 0.1683 -0.3299 -0.2802 0.053 Uiso 1 1 calc R
C29 C -0.1814(7) -0.3904(5) -0.3163(3) 0.0443(13) Uani 1 1 d .
H29 H -0.2632 -0.4373 -0.3548 0.053 Uiso 1 1 calc R
C24 C -0.0250(8) -0.4546(5) -0.4028(3) 0.0446(13) Uani 1 1 d .
H24A H 0.0811 -0.4438 -0.4016 0.053 Uiso 1 1 calc R
H24B H -0.0677 -0.4224 -0.4409 0.053 Uiso 1 1 calc R
C23 C -0.0140(6) -0.8928(5) -0.1051(4) 0.0415(12) Uani 1 1 d .
C18 C 0.1288(6) -0.8545(6) -0.2749(4) 0.0464(14) Uani 1 1 d .
H18 H 0.2172 -0.8515 -0.2925 0.056 Uiso 1 1 calc R
C7 C -0.4389(6) -0.7976(6) -0.5496(3) 0.0416(8) Uani 1 1 d .
H7A H -0.4971 -0.7393 -0.5429 0.050 Uiso 1 1 calc R
H7B H -0.4895 -0.8619 -0.5351 0.050 Uiso 1 1 calc R
C14 C -0.3154(9) -0.5562(8) -0.5118(4) 0.0583(18) Uani 1 1 d .
H14A H -0.3971 -0.5449 -0.4871 0.087 Uiso 1 1 calc R
H14B H -0.3535 -0.5962 -0.5657 0.087 Uiso 1 1 calc R
H14C H -0.2510 -0.4819 -0.5048 0.087 Uiso 1 1 calc R
C15 C -0.2732(9) -0.9454(7) -0.4967(4) 0.064(2) Uani 1 1 d .
H15A H -0.3751 -0.9651 -0.5244 0.096 Uiso 1 1 calc R
H15B H -0.2685 -0.9715 -0.4523 0.096 Uiso 1 1 calc R
H15C H -0.2142 -0.9826 -0.5294 0.096 Uiso 1 1 calc R
O8 O -0.7231(5) -1.1799(4) -1.0280(3) 0.0506(11) Uani 1 1 d .
N4 N -0.1015(6) -0.1611(5) -0.3985(3) 0.0390(6) Uani 1 1 d D
O14 O 0.3778(8) -0.3157(9) -0.1719(4) 0.104(3) Uani 1 1 d .
O12 O 0.4011(6) -0.3633(5) -0.2889(3) 0.0634(14) Uani 1 1 d .
N5 N 0.4196(5) -0.3701(5) -0.2242(3) 0.0390(6) Uani 1 1 d .
O13 O 0.4868(10) -0.4454(8) -0.2125(6) 0.107(3) Uani 1 1 d .
O11 O -0.2207(10) -0.2472(10) -0.4270(5) 0.120(3) Uani 1 1 d .
O10 O -0.0131(12) -0.1149(10) -0.4290(7) 0.216(9) Uani 1 1 d D
O9 O -0.0587(15) -0.1289(12) -0.3292(3) 0.218(9) Uani 1 1 d D
Cl1 Cl -0.4988(2) -1.1479(3) -0.67610(19) 0.1066(11) 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 0.0181 0.0091 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 Ce1 O3 143.14(15) . 1_454
O1 Ce1 O5 145.22(14) . 1_444
O3 Ce1 O5 71.51(14) 1_454 1_444
O1 Ce1 O2 100.81(12) . 2_433
O3 Ce1 O2 76.28(14) 1_454 2_433
O5 Ce1 O2 82.33(13) 1_444 2_433
O1 Ce1 O4 78.61(13) . 2_434
O3 Ce1 O4 124.68(13) 1_454 2_434
O5 Ce1 O4 79.53(15) 1_444 2_434
O2 Ce1 O4 144.85(16) 2_433 2_434
O1 Ce1 O6 78.28(13) . 2_444
O3 Ce1 O6 81.52(15) 1_454 2_444
O5 Ce1 O6 120.83(13) 1_444 2_444
O2 Ce1 O6 140.45(16) 2_433 2_444
O4 Ce1 O6 74.38(16) 2_434 2_444
O1 Ce1 O8 73.39(14) . .
O3 Ce1 O8 136.69(15) 1_454 .
O5 Ce1 O8 74.53(14) 1_444 .
O2 Ce1 O8 73.26(16) 2_433 .
O4 Ce1 O8 72.99(16) 2_434 .
O6 Ce1 O8 140.14(16) 2_444 .
O1 Ce1 O7 71.77(15) . .
O3 Ce1 O7 72.36(15) 1_454 .
O5 Ce1 O7 139.93(16) 1_444 .
O2 Ce1 O7 72.78(17) 2_433 .
O4 Ce1 O7 136.84(17) 2_434 .
O6 Ce1 O7 69.46(17) 2_444 .
O8 Ce1 O7 124.71(16) . .
C1 O1 Ce1 176.6(3) . .
C1 O2 Ce1 129.8(3) . 2_433
C30 O5 Ce1 173.1(4) . 1_666
C4 N1 C5 121.6(5) . .
C4 N1 C7 121.3(5) . .
C5 N1 C7 117.0(4) . .
C30 O6 Ce1 107.6(3) . 2_444
C22 N2 C18 122.6(5) . .
C22 N2 C17 120.0(5) . .
C18 N2 C17 117.1(5) . .
C23 O3 Ce1 135.5(4) . 1_656
C23 O4 Ce1 134.8(4) . 2_434
C29 N3 C25 121.3(5) . .
C29 N3 C24 118.9(5) . .
C25 N3 C24 119.7(5) . .
C11 C10 C9 120.7(5) . .
C11 C10 C17 120.5(5) . .
C9 C10 C17 118.8(5) . .
O6 C30 O5 124.7(5) . .
O6 C30 C27 117.2(5) . .
O5 C30 C27 118.0(5) . .
C6 C2 C3 118.5(4) . .
C6 C2 C1 121.5(4) . .
C3 C2 C1 119.9(4) . .
C13 C12 C11 120.5(5) . .
C13 C12 C24 120.9(5) . .
C11 C12 C24 118.6(5) . .
O1 C1 O2 125.7(4) . .
O1 C1 C2 117.7(4) . .
O2 C1 C2 116.5(4) . .
C10 C11 C12 119.9(5) . .
C10 C11 C16 120.6(5) . .
C12 C11 C16 119.5(5) . .
C5 C6 C2 119.9(5) . .
C9 C8 C13 121.1(5) . .
C9 C8 C7 119.4(6) . .
C13 C8 C7 119.6(6) . .
C4 C3 C2 119.5(5) . .
N1 C5 C6 120.2(5) . .
C12 C13 C8 118.7(5) . .
C12 C13 C14 123.2(6) . .
C8 C13 C14 118.1(6) . .
N1 C4 C3 120.2(5) . .
C28 C27 C26 120.0(6) . .
C28 C27 C30 119.0(5) . .
C26 C27 C30 120.9(5) . .
C21 C20 C19 118.7(5) . .
C21 C20 C23 122.0(5) . .
C19 C20 C23 119.3(5) . .
C8 C9 C10 119.0(5) . .
C8 C9 C15 121.8(6) . .
C10 C9 C15 119.2(6) . .
N2 C22 C21 120.4(5) . .
C10 C17 N2 112.2(4) . .
C18 C19 C20 120.5(6) . .
C22 C21 C20 119.6(5) . .
C25 C26 C27 119.3(6) . .
C29 C28 C27 119.5(6) . .
N3 C25 C26 119.9(5) . .
N3 C29 C28 120.0(6) . .
N3 C24 C12 113.5(4) . .
O3 C23 O4 127.8(5) . .
O3 C23 C20 116.1(5) . .
O4 C23 C20 116.1(5) . .
N2 C18 C19 118.1(5) . .
C8 C7 N1 112.6(4) . .
O10 N4 O9 111.6(9) . .
O10 N4 O11 131.8(9) . .
O9 N4 O11 116.0(7) . .
O14 N5 O12 126.8(7) . .
O14 N5 O13 116.8(7) . .
O12 N5 O13 116.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.405(3) .
Ce1 O3 2.444(4) 1_454
Ce1 O5 2.457(4) 1_444
Ce1 O2 2.487(3) 2_433
Ce1 O4 2.489(4) 2_434
Ce1 O6 2.507(4) 2_444
Ce1 O8 2.513(4) .
Ce1 O7 2.580(5) .
O1 C1 1.243(6) .
O2 C1 1.253(6) .
O2 Ce1 2.487(3) 2_433
O5 C30 1.259(7) .
O5 Ce1 2.457(4) 1_666
N1 C4 1.327(7) .
N1 C5 1.351(7) .
N1 C7 1.534(7) .
O6 C30 1.239(7) .
O6 Ce1 2.507(4) 2_444
N2 C22 1.330(7) .
N2 C18 1.358(8) .
N2 C17 1.532(7) .
O3 C23 1.245(7) .
O3 Ce1 2.443(4) 1_656
O4 C23 1.263(7) .
O4 Ce1 2.489(4) 2_434
N3 C29 1.342(8) .
N3 C25 1.345(8) .
N3 C24 1.504(7) .
C10 C11 1.375(7) .
C10 C9 1.414(7) .
C10 C17 1.501(8) .
C30 C27 1.539(8) .
C2 C6 1.385(7) .
C2 C3 1.390(7) .
C2 C1 1.517(6) .
C12 C13 1.390(8) .
C12 C11 1.409(8) .
C12 C24 1.512(8) .
C11 C16 1.510(7) .
C6 C5 1.369(7) .
C8 C9 1.384(9) .
C8 C13 1.418(9) .
C8 C7 1.508(7) .
C3 C4 1.386(7) .
C13 C14 1.527(9) .
C27 C28 1.368(8) .
C27 C26 1.371(8) .
C20 C21 1.380(8) .
C20 C19 1.394(8) .
C20 C23 1.524(8) .
C9 C15 1.520(9) .
C22 C21 1.368(8) .
C19 C18 1.375(9) .
C26 C25 1.366(8) .
C28 C29 1.366(8) .
N4 O10 1.2384(10) .
N4 O9 1.2384(10) .
N4 O11 1.335(12) .
O14 N5 1.206(8) .
O12 N5 1.238(8) .
N5 O13 1.284(9) .
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 0.001 0.500 0.000 560.6 138.6
