#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179385 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/82/4328222.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_4328222
loop_
_publ_author_name
'Zu-Jin Lin'
'Zhen Yang'
'Tian-Fu Liu'
'Yuan-Biao Huang'
'Rong Cao'
_publ_contact_author_address
;
State Key Laboratory of Structural Chemistry,
Fujian Institute of Research on the Structure of Matter,
Chinese Academy of Sciences, Fujian, Fuzhou 350002, PR China
;
_publ_contact_author_email       linzujin@fjirsm.ac.cn
_publ_contact_author_fax         +86-0591-83796710
_publ_contact_author_name        'Zujin Lin'
_publ_contact_author_phone       +86-0591-83725186
_publ_section_title
;
 Microwave-Assisted Synthesis of a Series of Lanthanide Metal-Organic
 Frameworks and Gas Sorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1813
_journal_page_last               1820
_journal_paper_doi               10.1021/ic202082w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C43 H25 N0 O16 P2 Y2'
_chemical_formula_weight         1037.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.231(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.539(4)
_cell_length_b                   10.546(3)
_cell_length_c                   23.378(6)
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.2817
_cell_volume                     3423.6(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Mercury2 (1x1 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26188
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         8219
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.8149
_exptl_absorpt_correction_T_min  0.7401
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_description       prism
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         7807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0566
_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)+(0.0905P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                5662
_reflns_number_total             7807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202082w_si_003_01.cif
_cod_data_source_block           Y
_cod_original_cell_volume        3423.8(16)
_cod_database_code               4328222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
Y1 Y 0.34575(2) 0.43290(3) 0.272358(16) 0.02819(13) Uani 1 1 d .
C1 C 0.1426(3) 0.6020(4) 0.35413(17) 0.0321(8) Uani 1 1 d .
C2 C 0.1165(3) 0.4754(4) 0.3477(2) 0.0412(10) Uani 1 1 d .
H2 H 0.1642 0.4136 0.3571 0.049 Uiso 1 1 calc R
C3 C 0.0188(3) 0.4382(4) 0.3269(2) 0.0443(11) Uani 1 1 d .
H3 H 0.0016 0.3531 0.3218 0.053 Uiso 1 1 calc R
C4 C -0.0509(3) 0.5337(4) 0.31447(19) 0.0378(9) Uani 1 1 d .
C5 C -0.0250(3) 0.6580(4) 0.3217(2) 0.0486(12) Uani 1 1 d .
H5 H -0.0721 0.7206 0.3134 0.058 Uiso 1 1 calc R
C6 C 0.0709(3) 0.6917(4) 0.3414(2) 0.0445(11) Uani 1 1 d .
H6 H 0.0874 0.7771 0.3462 0.053 Uiso 1 1 calc R
C7 C -0.1561(3) 0.4935(4) 0.28805(18) 0.0374(9) Uani 1 1 d .
C8 C 0.2813(3) 0.8012(4) 0.35952(17) 0.0332(8) Uani 1 1 d .
C9 C 0.2983(4) 0.8294(4) 0.3057(2) 0.0510(12) Uani 1 1 d .
H9 H 0.3021 0.7641 0.2798 0.061 Uiso 1 1 calc R
C10 C 0.3097(4) 0.9536(4) 0.2901(2) 0.0534(13) Uani 1 1 d .
H10 H 0.3201 0.9710 0.2535 0.064 Uiso 1 1 calc R
C11 C 0.3057(3) 1.0517(4) 0.32795(19) 0.0387(10) Uani 1 1 d .
C12 C 0.2841(4) 1.0276(4) 0.3806(2) 0.0547(13) Uani 1 1 d .
H12 H 0.2765 1.0939 0.4051 0.066 Uiso 1 1 calc R
C13 C 0.2738(4) 0.9016(4) 0.3966(2) 0.0545(13) Uani 1 1 d .
H13 H 0.2617 0.8846 0.4327 0.065 Uiso 1 1 calc R
C14 C 0.3195(3) 1.1854(4) 0.31035(19) 0.0403(10) Uani 1 1 d .
C15 C 0.3093(3) 0.6278(4) 0.45833(17) 0.0304(8) Uani 1 1 d .
C16 C 0.2464(3) 0.6212(6) 0.4925(2) 0.0587(15) Uani 1 1 d .
H16 H 0.1804 0.6200 0.4738 0.070 Uiso 1 1 calc R
C17 C 0.2813(3) 0.6165(7) 0.5541(2) 0.0684(17) Uani 1 1 d .
H17 H 0.2380 0.6129 0.5764 0.082 Uiso 1 1 calc R
C18 C 0.3785(3) 0.6170(4) 0.58328(17) 0.0322(8) Uani 1 1 d .
C19 C 0.4417(3) 0.6251(6) 0.5490(2) 0.0600(15) Uani 1 1 d .
H19 H 0.5077 0.6263 0.5678 0.072 Uiso 1 1 calc R
C20 C 0.4075(3) 0.6314(6) 0.4874(2) 0.0568(14) Uani 1 1 d .
H20 H 0.4507 0.6382 0.4651 0.068 Uiso 1 1 calc R
C21 C 0.4154(3) 0.6132(4) 0.64936(17) 0.0323(8) Uani 1 1 d .
C22 C 0.5000 0.6582(6) 0.2500 0.070(2) Uani 1 2 d S
H22 H 0.5000 0.7464 0.2500 0.084 Uiso 1 2 calc SR
O1 O -0.1776(2) 0.3822(3) 0.27262(15) 0.0497(8) Uani 1 1 d .
O2 O -0.2197(2) 0.5809(3) 0.28117(15) 0.0441(7) Uani 1 1 d .
O3 O 0.3434(2) 1.2060(3) 0.26337(13) 0.0438(7) Uani 1 1 d .
O4 O 0.3084(2) 1.2787(3) 0.34245(14) 0.0461(7) Uani 1 1 d .
O5 O 0.5036(2) 0.6197(4) 0.67342(13) 0.0505(8) Uani 1 1 d .
O6 O 0.3539(2) 0.6008(3) 0.67744(13) 0.0462(8) Uani 1 1 d .
O7 O 0.3259(2) 0.5519(3) 0.35009(12) 0.0355(6) Uani 1 1 d .
O8 O 0.4306(2) 0.6123(3) 0.26159(17) 0.0561(9) Uani 1 1 d .
P1 P 0.26829(7) 0.63919(9) 0.37779(4) 0.0287(2) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O5 Y1 O6 100.76(11) 3_666 4_565
O5 Y1 O7 91.04(11) 3_666 .
O6 Y1 O7 155.31(11) 4_565 .
O5 Y1 O8 78.54(13) 3_666 .
O6 Y1 O8 80.71(12) 4_565 .
O7 Y1 O8 80.51(11) . .
O5 Y1 O3 77.87(12) 3_666 1_545
O6 Y1 O3 76.32(11) 4_565 1_545
O7 Y1 O3 127.75(10) . 1_545
O8 Y1 O3 143.10(11) . 1_545
O5 Y1 O1 151.69(13) 3_666 2
O6 Y1 O1 83.11(11) 4_565 2
O7 Y1 O1 96.74(11) . 2
O8 Y1 O1 129.56(12) . 2
O3 Y1 O1 75.85(11) 1_545 2
O5 Y1 O2 154.22(12) 3_666 2
O6 Y1 O2 81.32(11) 4_565 2
O7 Y1 O2 78.81(10) . 2
O8 Y1 O2 76.45(11) . 2
O3 Y1 O2 126.95(10) 1_545 2
O1 Y1 O2 53.95(10) 2 2
O5 Y1 O4 80.39(11) 3_666 1_545
O6 Y1 O4 128.63(11) 4_565 1_545
O7 Y1 O4 74.46(10) . 1_545
O8 Y1 O4 146.76(12) . 1_545
O3 Y1 O4 53.44(10) 1_545 1_545
O1 Y1 O4 75.61(11) 2 1_545
O2 Y1 O4 118.58(11) 2 1_545
O5 Y1 C7 176.24(11) 3_666 2
O6 Y1 C7 82.61(11) 4_565 2
O7 Y1 C7 86.46(11) . 2
O8 Y1 C7 103.78(13) . 2
O3 Y1 C7 101.46(12) 1_545 2
O1 Y1 C7 26.50(12) 2 2
O2 Y1 C7 27.52(11) 2 2
O4 Y1 C7 96.22(12) 1_545 2
O5 Y1 C14 78.14(12) 3_666 1_545
O6 Y1 C14 102.28(12) 4_565 1_545
O7 Y1 C14 101.32(11) . 1_545
O8 Y1 C14 156.64(12) . 1_545
O3 Y1 C14 26.53(11) 1_545 1_545
O1 Y1 C14 73.65(12) 2 1_545
O2 Y1 C14 126.88(11) 2 1_545
O4 Y1 C14 26.91(11) 1_545 1_545
C7 Y1 C14 99.59(13) 2 1_545
C6 C1 C2 118.3(4) . .
C6 C1 P1 123.8(3) . .
C2 C1 P1 117.9(3) . .
C1 C2 C3 121.4(4) . .
C4 C3 C2 117.7(4) . .
C5 C4 C3 120.7(4) . .
C5 C4 C7 121.7(4) . .
C3 C4 C7 117.5(4) . .
C4 C5 C6 120.4(4) . .
C1 C6 C5 121.5(4) . .
O1 C7 O2 122.2(4) . .
O1 C7 C4 121.1(4) . .
O2 C7 C4 116.7(4) . .
O1 C7 Y1 60.5(2) . 2
O2 C7 Y1 62.0(2) . 2
C4 C7 Y1 173.3(3) . 2
C9 C8 C13 118.1(4) . .
C9 C8 P1 118.9(3) . .
C13 C8 P1 123.0(3) . .
C10 C9 C8 120.7(4) . .
C11 C10 C9 120.8(4) . .
C10 C11 C12 120.0(4) . .
C10 C11 C14 119.8(4) . .
C12 C11 C14 120.1(4) . .
C11 C12 C13 118.9(4) . .
C8 C13 C12 121.4(4) . .
O3 C14 O4 119.5(4) . .
O3 C14 C11 119.6(4) . .
O4 C14 C11 120.9(4) . .
O3 C14 Y1 58.0(2) . 1_565
O4 C14 Y1 61.5(2) . 1_565
C11 C14 Y1 177.5(3) . 1_565
C16 C15 C20 118.7(4) . .
C16 C15 P1 122.4(3) . .
C20 C15 P1 118.9(3) . .
C17 C16 C15 120.3(4) . .
C18 C17 C16 121.6(4) . .
C17 C18 C19 118.2(4) . .
C17 C18 C21 121.3(4) . .
C19 C18 C21 120.5(4) . .
C20 C19 C18 120.7(4) . .
C19 C20 C15 120.6(4) . .
O5 C21 O6 124.5(4) . .
O5 C21 C18 118.6(4) . .
O6 C21 C18 116.9(3) . .
O8 C22 O8 133.2(7) . 2_655
C7 O1 Y1 93.0(3) . 2
C7 O2 Y1 90.5(2) . 2
C14 O3 Y1 95.5(3) . 1_565
C14 O4 Y1 91.5(3) . 1_565
C21 O5 Y1 160.8(3) . 3_666
C21 O6 Y1 140.3(3) . 4_566
P1 O7 Y1 152.42(17) . .
C22 O8 Y1 148.5(4) . .
O7 P1 C8 111.63(17) . .
O7 P1 C1 112.26(17) . .
C8 P1 C1 107.86(18) . .
O7 P1 C15 110.66(17) . .
C8 P1 C15 106.73(18) . .
C1 P1 C15 107.45(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O5 2.251(3) 3_666
Y1 O6 2.285(3) 4_565
Y1 O7 2.296(3) .
Y1 O8 2.312(3) .
Y1 O3 2.401(3) 1_545
Y1 O1 2.418(3) 2
Y1 O2 2.449(3) 2
Y1 O4 2.480(3) 1_545
Y1 C7 2.775(4) 2
Y1 C14 2.819(5) 1_545
C1 C6 1.374(5) .
C1 C2 1.384(6) .
C1 P1 1.789(4) .
C2 C3 1.414(6) .
C3 C4 1.398(6) .
C4 C5 1.361(6) .
C4 C7 1.529(6) .
C5 C6 1.378(6) .
C7 O1 1.240(6) .
C7 O2 1.282(5) .
C7 Y1 2.775(4) 2
C8 C9 1.385(6) .
C8 C13 1.393(6) .
C8 P1 1.785(4) .
C9 C10 1.383(6) .
C10 C11 1.373(6) .
C11 C12 1.382(6) .
C11 C14 1.499(6) .
C12 C13 1.400(6) .
C14 O3 1.265(5) .
C14 O4 1.277(5) .
C14 Y1 2.819(5) 1_565
C15 C16 1.382(5) .
C15 C20 1.388(6) .
C15 P1 1.803(4) .
C16 C17 1.379(6) .
C17 C18 1.375(6) .
C18 C19 1.389(6) .
C18 C21 1.478(5) .
C19 C20 1.380(6) .
C21 O5 1.241(5) .
C21 O6 1.262(5) .
C22 O8 1.220(4) .
C22 O8 1.220(4) 2_655
O1 Y1 2.418(3) 2
O2 Y1 2.449(3) 2
O3 Y1 2.401(3) 1_565
O4 Y1 2.480(3) 1_565
O5 Y1 2.251(3) 3_666
O6 Y1 2.285(3) 4_566
O7 P1 1.514(3) .
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 -0.003 -0.007 1742.6 184.8
