#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:00:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180526 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/95/7219505.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_7219505
loop_
_publ_author_name
'He, Hongjie'
'Zhang, Lina'
'Deng, Mingli'
'Chen, Zhenxia'
'Ling, Yun'
'Chen, Jinxi'
'Zhou, Yaming'
_publ_section_title
;
 Acid-induced Zn(ii)-based metal--organic frameworks for encapsulation and
 sensitization of lanthanide cations
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2294
_journal_paper_doi               10.1039/C5CE00083A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C38 H28 N2 O18 Zn3, 2(C3 H7 N O)'
_chemical_formula_sum            'C44 H42 N4 O20 Zn3'
_chemical_formula_weight         1142.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-02 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.893(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.646(6)
_cell_length_b                   18.345(7)
_cell_length_c                   16.309(6)
_cell_measurement_reflns_used    815
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.134
_cell_measurement_theta_min      2.583
_cell_volume                     4712(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.913
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.892
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7790
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.704
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.829628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       rod
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0473
_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)+(0.0821P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2654
_reflns_number_total             3797
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00083a2.cif
_cod_data_source_block           a30530b
_cod_depositor_comments
'Adding full bibliography for 7219505--7219506.cif.'
_cod_database_code               7219505
#BEGIN Tags that were not found in dictionaries:
_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   0.645
_shelx_estimated_absorpt_t_max   0.924
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.05950(3) 0.13772(3) 0.36451(4) 0.0254(2) Uani 1 1 d . . .
Zn2 Zn 0.2500 0.2500 0.5000 0.0284(2) Uani 1 2 d S . P
O1 O 0.0969(2) 0.09731(19) 0.4812(2) 0.0373(9) Uani 1 1 d . . .
O2 O 0.2264(2) 0.14091(17) 0.5046(2) 0.0324(8) Uani 1 1 d . . .
O3 O 0.5105(2) 0.26561(19) 0.8497(3) 0.0496(11) Uani 1 1 d . . .
O4 O 0.6217(3) 0.2248(2) 0.9492(4) 0.100(2) Uani 1 1 d . . .
O5 O 0.6587(3) -0.0404(2) 0.9950(3) 0.0732(15) Uani 1 1 d . . .
H5B H 0.6859 -0.0785 1.0063 0.110 Uiso 1 1 calc R U .
O6 O 0.5535(3) -0.1161(2) 0.9272(3) 0.0693(14) Uani 1 1 d . . .
O7 O 0.1358(2) -0.09608(19) 0.8085(2) 0.0356(9) Uani 1 1 d . . .
O8 O 0.0436(2) -0.0770(2) 0.6766(2) 0.0468(11) Uani 1 1 d . . .
C1 C 0.1745(3) 0.1052(2) 0.5274(3) 0.0284(12) Uani 1 1 d . . .
C2 C 0.2015(3) 0.0682(3) 0.6141(3) 0.0300(12) Uani 1 1 d . . .
C3 C 0.2816(3) 0.0820(3) 0.6721(3) 0.0351(13) Uani 1 1 d . . .
H3A H 0.3174 0.1147 0.6574 0.042 Uiso 1 1 calc R U .
C4 C 0.3092(3) 0.0470(3) 0.7533(3) 0.0289(12) Uani 1 1 d . . .
C5 C 0.2536(3) -0.0025(3) 0.7741(3) 0.0360(14) Uani 1 1 d . . .
H5A H 0.2702 -0.0260 0.8275 0.043 Uiso 1 1 calc R U .
C6 C 0.1737(3) -0.0158(3) 0.7143(3) 0.0285(12) Uani 1 1 d . . .
C7 C 0.1488(3) 0.0188(3) 0.6342(3) 0.0376(14) Uani 1 1 d . . .
H7A H 0.0961 0.0085 0.5940 0.045 Uiso 1 1 calc R U .
C8 C 0.1128(3) -0.0668(3) 0.7353(3) 0.0337(13) Uani 1 1 d . . .
C9 C 0.3974(3) 0.0593(3) 0.8126(3) 0.0369(14) Uani 1 1 d . . .
C10 C 0.4338(3) 0.1285(3) 0.8240(3) 0.0303(12) Uani 1 1 d . . .
H10A H 0.4033 0.1676 0.7927 0.036 Uiso 1 1 calc R U .
C11 C 0.5151(3) 0.1400(3) 0.8813(3) 0.0302(12) Uani 1 1 d . . .
C12 C 0.5634(3) 0.0811(3) 0.9232(3) 0.0371(14) Uani 1 1 d . . .
H12A H 0.6180 0.0884 0.9614 0.045 Uiso 1 1 calc R U .
C13 C 0.5302(3) 0.0114(3) 0.9079(3) 0.0347(13) Uani 1 1 d . . .
C14 C 0.4473(3) 0.0017(3) 0.8553(4) 0.0371(14) Uani 1 1 d . . .
H14A H 0.4242 -0.0450 0.8484 0.045 Uiso 1 1 calc R U .
C15 C 0.5528(3) 0.2156(3) 0.8938(4) 0.0384(14) Uani 1 1 d . . .
C16 C 0.5812(3) -0.0545(3) 0.9444(4) 0.0440(15) Uani 1 1 d . . .
N1 N 0.2009(4) 0.2941(3) 0.7362(4) 0.0712(19) Uani 1 1 d . . .
O9 O 0.2488(4) 0.2615(3) 0.6297(4) 0.0818(17) Uani 1 1 d . . .
C17 C 0.1968(5) 0.2862(4) 0.6494(9) 0.111(5) Uani 1 1 d . . .
H17A H 0.1484 0.3024 0.6063 0.133 Uiso 1 1 calc R U .
C18 C 0.2762(7) 0.2826(6) 0.8069(6) 0.123(4) Uani 1 1 d . . .
H18A H 0.2753 0.2347 0.8301 0.184 Uiso 1 1 calc R U .
H18B H 0.2798 0.3183 0.8510 0.184 Uiso 1 1 calc R U .
H18C H 0.3246 0.2872 0.7874 0.184 Uiso 1 1 calc R U .
C19 C 0.1278(6) 0.3208(6) 0.7567(7) 0.134(4) Uani 1 1 d . . .
H19A H 0.1443 0.3616 0.7955 0.201 Uiso 1 1 calc R U .
H19B H 0.1059 0.2828 0.7839 0.201 Uiso 1 1 calc R U .
H19C H 0.0847 0.3359 0.7044 0.201 Uiso 1 1 calc R U .
N2 N 0.8987(5) 0.8499(4) 0.0768(5) 0.089(2) Uani 1 1 d . . .
O10 O 0.7582(5) 0.8451(4) 0.0399(6) 0.162(4) Uani 1 1 d . . .
C20 C 0.8305(9) 0.8132(8) 0.0447(8) 0.141(5) Uani 1 1 d . . .
H20A H 0.8318 0.7656 0.0256 0.169 Uiso 1 1 calc R U .
C21 C 0.9651(12) 0.8086(10) 0.0733(14) 0.318(14) Uani 1 1 d . . .
H21A H 0.9463 0.7595 0.0582 0.477 Uiso 1 1 calc R U .
H21B H 1.0086 0.8090 0.1289 0.477 Uiso 1 1 calc R U .
H21C H 0.9873 0.8281 0.0304 0.477 Uiso 1 1 calc R U .
C22 C 0.9042(12) 0.9221(6) 0.0966(11) 0.255(9) Uani 1 1 d . . .
H22A H 0.8729 0.9497 0.0463 0.383 Uiso 1 1 calc R U .
H22B H 0.9627 0.9369 0.1151 0.383 Uiso 1 1 calc R U .
H22C H 0.8809 0.9308 0.1424 0.383 Uiso 1 1 calc R U .
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'
Zn Zn 0.2839 1.4301 '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
O3 Zn1 O7 127.92(18) 8_455 6
O3 Zn1 O1 117.37(17) 8_455 .
O7 Zn1 O1 105.02(15) 6 .
O3 Zn1 O8 100.93(17) 8_455 5_556
O7 Zn1 O8 104.31(16) 6 5_556
O1 Zn1 O8 94.86(14) . 5_556
O2 Zn2 O2 180.0 7_556 .
O2 Zn2 O4 87.26(15) 7_556 8_455
O2 Zn2 O4 92.74(15) . 8_455
O2 Zn2 O4 92.74(15) 7_556 2_656
O2 Zn2 O4 87.26(15) . 2_656
O4 Zn2 O4 180.0 8_455 2_656
O2 Zn2 O9 89.79(16) 7_556 7_556
O2 Zn2 O9 90.21(16) . 7_556
O4 Zn2 O9 88.0(3) 8_455 7_556
O4 Zn2 O9 92.0(3) 2_656 7_556
O2 Zn2 O9 90.21(16) 7_556 .
O2 Zn2 O9 89.79(16) . .
O4 Zn2 O9 92.0(3) 8_455 .
O4 Zn2 O9 88.0(3) 2_656 .
O9 Zn2 O9 180.0(4) 7_556 .
C1 O1 Zn1 118.4(3) . .
C1 O2 Zn2 133.8(3) . .
C15 O3 Zn1 118.0(3) . 8_556
C15 O4 Zn2 157.6(6) . 2_656
C8 O7 Zn1 124.9(3) . 6_556
C8 O8 Zn1 146.0(4) . 5_556
O2 C1 O1 123.8(5) . .
O2 C1 C2 119.9(4) . .
O1 C1 C2 116.2(4) . .
C7 C2 C3 120.3(5) . .
C7 C2 C1 120.3(4) . .
C3 C2 C1 119.3(4) . .
C2 C3 C4 120.5(5) . .
C3 C4 C5 118.6(4) . .
C3 C4 C9 119.5(4) . .
C5 C4 C9 121.7(4) . .
C6 C5 C4 119.7(5) . .
C7 C6 C5 120.3(4) . .
C7 C6 C8 118.9(4) . .
C5 C6 C8 120.9(4) . .
C2 C7 C6 120.5(4) . .
O7 C8 O8 126.0(5) . .
O7 C8 C6 117.7(4) . .
O8 C8 C6 116.2(5) . .
C14 C9 C10 117.6(4) . .
C14 C9 C4 121.0(4) . .
C10 C9 C4 121.3(4) . .
C11 C10 C9 121.0(4) . .
C12 C11 C10 119.7(4) . .
C12 C11 C15 120.0(4) . .
C10 C11 C15 120.2(4) . .
C13 C12 C11 119.8(5) . .
C14 C13 C12 119.5(5) . .
C14 C13 C16 118.1(5) . .
C12 C13 C16 122.4(5) . .
C13 C14 C9 122.0(4) . .
O4 C15 O3 123.4(5) . .
O4 C15 C11 118.5(5) . .
O3 C15 C11 118.1(4) . .
O6 C16 O5 123.2(5) . .
O6 C16 C13 122.5(5) . .
O5 C16 C13 114.2(5) . .
C17 N1 C18 123.2(8) . .
C17 N1 C19 119.9(8) . .
C18 N1 C19 116.7(8) . .
C17 O9 Zn2 125.8(9) . .
O9 C17 N1 123.0(10) . .
C20 N2 C21 108.4(13) . .
C20 N2 C22 126.4(12) . .
C21 N2 C22 124.1(14) . .
N2 C20 O10 117.6(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.934(3) 8_455
Zn1 O7 1.945(3) 6
Zn1 O1 1.947(3) .
Zn1 O8 1.972(3) 5_556
Zn2 O2 2.045(3) 7_556
Zn2 O2 2.045(3) .
Zn2 O4 2.077(4) 8_455
Zn2 O4 2.077(4) 2_656
Zn2 O9 2.133(6) 7_556
Zn2 O9 2.133(6) .
O1 C1 1.276(5) .
O2 C1 1.233(6) .
O3 C15 1.235(6) .
O3 Zn1 1.934(3) 8_556
O4 C15 1.221(6) .
O4 Zn2 2.077(4) 2_656
O5 C16 1.313(7) .
O6 C16 1.220(6) .
O7 C8 1.250(6) .
O7 Zn1 1.945(3) 6_556
O8 C8 1.251(6) .
O8 Zn1 1.972(3) 5_556
C1 C2 1.501(7) .
C2 C7 1.373(7) .
C2 C3 1.386(6) .
C3 C4 1.408(7) .
C4 C5 1.414(7) .
C4 C9 1.490(6) .
C5 C6 1.392(6) .
C6 C7 1.389(7) .
C6 C8 1.499(7) .
C9 C14 1.385(7) .
C9 C10 1.393(6) .
C10 C11 1.389(7) .
C11 C12 1.388(7) .
C11 C15 1.509(7) .
C12 C13 1.382(7) .
C13 C14 1.381(7) .
C13 C16 1.486(7) .
N1 C17 1.402(13) .
N1 C18 1.417(10) .
N1 C19 1.449(10) .
O9 C17 1.112(10) .
N2 C20 1.277(13) .
N2 C21 1.356(13) .
N2 C22 1.359(12) .
O10 C20 1.318(14) .
