#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:00:28 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/53/7045355.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_7045355
loop_
_publ_author_name
'Xiao, Zhi-Zun'
'Han, Li-Juan'
'Wang, Zhong-Jie'
'Zheng, He-Gen'
_publ_section_title
;
 Three Zn(ii)-based MOFs for luminescence sensing of Fe³⁺ and
 Cr₂O₇²⁻ ions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3298
_journal_page_last               3302
_journal_paper_doi               10.1039/c7dt04659f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C30 H28 N O7 S Zn'
_chemical_formula_weight         611.96
_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-2014/7
_audit_update_record
;
2017-12-08 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.8200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8925(14)
_cell_length_b                   20.4648(19)
_cell_length_c                   21.081(2)
_cell_measurement_temperature    296(2)
_cell_volume                     6563.0(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18405
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.668
_exptl_absorpt_coefficient_mu    0.853
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             2536
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3862
_reflns_number_total             5590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04659f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7045353--7045355.cif.'
_cod_original_cell_volume        6563.1(11)
_cod_database_code               7045355
_shelx_shelxl_version_number     2014/7
_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.
;
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
O5 O 0.79293(19) 0.64307(13) 0.51662(14) 0.0498(8) Uani 1 1 d . .
O4 O 0.70164(18) 0.67234(13) 0.41899(14) 0.0489(8) Uani 1 1 d . .
C1 C 0.7438(3) 0.63057(19) 0.4598(2) 0.0398(10) Uani 1 1 d . .
C12 C 0.7346(3) 0.5605(2) 0.4380(2) 0.0418(10) Uani 1 1 d . .
C20 C 0.6866(3) 0.5437(2) 0.3753(2) 0.0612(14) Uani 1 1 d . .
H20 H 0.6600 0.5764 0.3456 0.073 Uiso 1 1 calc R U
C13 C 0.7767(3) 0.5119(2) 0.4805(2) 0.0539(12) Uani 1 1 d . .
H13 H 0.8120 0.5226 0.5227 0.065 Uiso 1 1 calc R U
C25 C 0.6765(3) 0.4788(2) 0.3545(2) 0.0616(13) Uani 1 1 d . .
H25 H 0.6423 0.4683 0.3120 0.074 Uiso 1 1 calc R U
C23 C 0.7668(3) 0.4471(2) 0.4608(3) 0.0669(15) Uani 1 1 d . .
H23 H 0.7937 0.4144 0.4903 0.080 Uiso 1 1 calc R U
O1 O 0.41680(19) 0.24860(15) 0.53540(16) 0.0539(8) Uani 1 1 d . .
Zn1 Zn 0.30873(3) 0.22997(2) 0.56628(2) 0.03650(18) Uani 1 1 d . .
S2 S 0.70128(9) 0.34802(6) 0.37337(8) 0.0618(4) Uani 1 1 d . .
N1 N 0.3522(2) 0.19757(16) 0.66072(16) 0.0385(8) Uani 1 1 d . .
C2 C 0.3988(3) 0.27111(19) 0.4777(2) 0.0445(11) Uani 1 1 d . .
C3 C 0.4051(3) 0.1487(2) 0.7896(2) 0.0438(10) Uani 1 1 d . .
O2 O 0.7774(2) 0.31168(16) 0.4094(2) 0.0822(12) Uani 1 1 d . .
C4 C 0.5599(3) 0.2794(2) 0.4900(2) 0.0470(11) Uani 1 1 d . .
H4 H 0.5713 0.2607 0.5319 0.056 Uiso 1 1 calc R U
C5 C 0.4740(3) 0.29059(18) 0.4522(2) 0.0384(10) Uani 1 1 d . .
O6 O 0.5631(2) 0.06952(16) 1.11545(15) 0.0710(10) Uani 1 1 d . .
C6 C 0.6123(3) 0.32411(19) 0.4035(2) 0.0483(11) Uani 1 1 d . .
C7 C 0.6301(3) 0.2966(2) 0.4644(3) 0.0545(12) Uani 1 1 d . .
H7 H 0.6880 0.2891 0.4893 0.065 Uiso 1 1 calc R U
C8 C 0.5022(3) 0.0672(2) 0.9959(2) 0.0515(12) Uani 1 1 d . .
H8 H 0.5033 0.1126 0.9937 0.062 Uiso 1 1 calc R U
O3 O 0.6721(3) 0.34564(18) 0.3027(2) 0.0826(12) Uani 1 1 d . .
C9 C 0.4429(3) 0.0611(2) 0.8727(2) 0.0501(11) Uani 1 1 d . .
H9 H 0.4267 0.0322 0.8372 0.060 Uiso 1 1 calc R U
C10 C 0.4581(3) 0.3185(2) 0.3896(2) 0.0521(12) Uani 1 1 d . .
H10 H 0.4005 0.3258 0.3641 0.063 Uiso 1 1 calc R U
C11 C 0.3533(4) 0.1335(2) 0.6727(2) 0.0755(18) Uani 1 1 d . .
H11 H 0.3359 0.1051 0.6368 0.091 Uiso 1 1 calc R U
C14 C 0.5306(3) 0.0365(2) 1.0566(2) 0.0497(11) Uani 1 1 d . .
C15 C 0.4022(3) 0.2137(2) 0.7770(2) 0.0518(12) Uani 1 1 d . .
H15 H 0.4173 0.2433 0.8119 0.062 Uiso 1 1 calc R U
C16 C 0.4363(3) 0.1229(2) 0.8572(2) 0.0473(11) Uani 1 1 d . .
H16 H 0.4527 0.1529 0.8917 0.057 Uiso 1 1 calc R U
C17 C 0.3771(3) 0.2363(2) 0.7126(2) 0.0519(12) Uani 1 1 d . .
H17 H 0.3778 0.2811 0.7055 0.062 Uiso 1 1 calc R U
C18 C 0.4723(3) 0.0311(2) 0.9382(2) 0.0477(11) Uani 1 1 d . .
C19 C 0.5269(3) 0.3354(2) 0.3645(2) 0.0538(12) Uani 1 1 d . .
H19 H 0.5160 0.3539 0.3227 0.065 Uiso 1 1 calc R U
C21 C 0.7172(3) 0.4307(2) 0.3974(2) 0.0485(11) Uani 1 1 d . .
C22 C 0.3784(4) 0.1078(3) 0.7343(2) 0.093(2) Uani 1 1 d . .
H22 H 0.3779 0.0627 0.7400 0.111 Uiso 1 1 calc R U
C27 C 0.5698(4) 0.1386(2) 1.1158(3) 0.0799(18) Uani 1 1 d . .
H27A H 0.5130 0.1581 1.0943 0.096 Uiso 1 1 calc R U
H27B H 0.6112 0.1524 1.0926 0.096 Uiso 1 1 calc R U
C28 C 0.6016(6) 0.1591(3) 1.1884(4) 0.129(3) Uani 1 1 d . .
H28A H 0.5987 0.2064 1.1909 0.155 Uiso 1 1 calc R U
H28B H 0.5620 0.1412 1.2113 0.155 Uiso 1 1 calc R U
C31 C 0.7153(7) 0.1594(5) 1.2967(5) 0.173(5) Uani 1 1 d . .
H31A H 0.7739 0.1412 1.3138 0.208 Uiso 1 1 calc R U
H31B H 0.7224 0.2065 1.2982 0.208 Uiso 1 1 calc R U
C30 C 0.6827(6) 0.1402(5) 1.2196(5) 0.160(4) Uani 1 1 d . .
H30A H 0.7225 0.1594 1.1976 0.192 Uiso 1 1 calc R U
H30B H 0.6861 0.0931 1.2157 0.192 Uiso 1 1 calc R U
C32 C 0.6690(7) 0.1434(6) 1.3451(5) 0.157(4) Uani 1 1 d . .
H32A H 0.6125 0.1655 1.3326 0.189 Uiso 1 1 calc R U
H32B H 0.7025 0.1603 1.3880 0.189 Uiso 1 1 calc R U
O7 O 0.32382(19) 0.27957(15) 0.43939(16) 0.0570(9) Uani 1 1 d . .
C33 C 0.6539(9) 0.0717(6) 1.3518(6) 0.230(7) Uani 1 1 d . .
H33A H 0.6093 0.0567 1.3133 0.345 Uiso 1 1 calc R U
H33B H 0.6351 0.0642 1.3905 0.345 Uiso 1 1 calc R U
H33C H 0.7075 0.0483 1.3557 0.345 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C1 O5 Zn1 128.2(3) . 3
C1 O4 Zn1 127.7(3) . 5_666
O5 C1 O4 125.2(4) . .
O5 C1 C12 117.9(4) . .
O4 C1 C12 117.0(4) . .
C20 C12 C13 118.6(4) . .
C20 C12 C1 121.0(4) . .
C13 C12 C1 120.3(4) . .
C12 C20 C25 121.7(4) . .
C12 C13 C23 120.3(4) . .
C21 C25 C20 119.3(4) . .
C21 C23 C13 120.4(4) . .
C2 O1 Zn1 113.7(3) . .
N1 Zn1 O4 101.04(13) . 5_666
N1 Zn1 O1 107.22(13) . .
O4 Zn1 O1 88.74(13) 5_666 .
N1 Zn1 O5 100.12(12) . 3_445
O4 Zn1 O5 158.35(11) 5_666 3_445
O1 Zn1 O5 89.38(13) . 3_445
N1 Zn1 O7 94.45(13) . 7_556
O4 Zn1 O7 88.60(12) 5_666 7_556
O1 Zn1 O7 158.27(13) . 7_556
O5 Zn1 O7 85.22(13) 3_445 7_556
N1 Zn1 Zn1 162.42(10) . 7_556
O4 Zn1 Zn1 79.47(8) 5_666 7_556
O1 Zn1 Zn1 90.35(9) . 7_556
O5 Zn1 Zn1 78.98(8) 3_445 7_556
O7 Zn1 Zn1 67.97(9) 7_556 7_556
O3 S2 O2 120.3(3) . .
O3 S2 C21 108.0(2) . .
O2 S2 C21 108.4(2) . .
O3 S2 C6 108.2(2) . .
O2 S2 C6 107.7(2) . .
C21 S2 C6 103.0(2) . .
C17 N1 C11 116.7(4) . .
C17 N1 Zn1 123.8(3) . .
C11 N1 Zn1 119.4(3) . .
O7 C2 O1 126.0(4) . .
O7 C2 C5 116.3(4) . .
O1 C2 C5 117.7(4) . .
C15 C3 C22 116.0(4) . .
C15 C3 C16 121.9(4) . .
C22 C3 C16 122.1(4) . .
C5 C4 C7 119.5(4) . .
C4 C5 C10 119.4(4) . .
C4 C5 C2 120.2(4) . .
C10 C5 C2 120.3(4) . .
C14 O6 C27 120.1(4) . .
C7 C6 C19 122.0(4) . .
C7 C6 S2 118.9(4) . .
C19 C6 S2 119.0(4) . .
C6 C7 C4 119.5(4) . .
C14 C8 C18 120.6(4) . .
C16 C9 C18 128.7(4) . .
C19 C10 C5 121.1(4) . .
N1 C11 C22 123.3(5) . .
O6 C14 C8 123.4(4) . .
O6 C14 C18 115.4(4) . 5_657
C8 C14 C18 121.2(4) . 5_657
C3 C15 C17 120.4(4) . .
C9 C16 C3 125.0(4) . .
N1 C17 C15 123.3(4) . .
C8 C18 C14 118.2(4) . 5_657
C8 C18 C9 122.8(4) . .
C14 C18 C9 119.0(4) 5_657 .
C10 C19 C6 118.4(4) . .
C25 C21 C23 119.6(4) . .
C25 C21 S2 120.0(4) . .
C23 C21 S2 120.3(4) . .
C11 C22 C3 120.2(5) . .
O6 C27 C28 106.4(4) . .
C30 C28 C27 114.2(8) . .
C32 C31 C30 125.0(9) . .
C28 C30 C31 114.5(9) . .
C31 C32 C33 114.3(12) . .
C2 O7 Zn1 141.9(3) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C1 1.252(5) .
O5 Zn1 2.042(3) 3
O4 C1 1.260(4) .
O4 Zn1 2.037(3) 5_666
C1 C12 1.501(6) .
C12 C20 1.365(6) .
C12 C13 1.376(5) .
C20 C25 1.393(6) .
C13 C23 1.385(6) .
C25 C21 1.365(6) .
C23 C21 1.382(7) .
O1 C2 1.253(5) .
O1 Zn1 2.041(3) .
Zn1 N1 2.021(3) .
Zn1 O4 2.037(3) 5_666
Zn1 O5 2.042(3) 3_445
Zn1 O7 2.084(3) 7_556
Zn1 Zn1 2.9914(8) 7_556
S2 O3 1.426(4) .
S2 O2 1.436(4) .
S2 C21 1.764(4) .
S2 C6 1.778(4) .
N1 C17 1.315(5) .
N1 C11 1.335(5) .
C2 O7 1.244(5) .
C2 C5 1.500(6) .
C3 C15 1.355(6) .
C3 C22 1.397(7) .
C3 C16 1.465(5) .
C4 C5 1.386(6) .
C4 C7 1.417(6) .
C5 C10 1.393(6) .
O6 C14 1.376(5) .
O6 C27 1.417(6) .
C6 C7 1.355(6) .
C6 C19 1.388(6) .
C8 C14 1.378(5) .
C8 C18 1.384(6) .
C9 C16 1.303(6) .
C9 C18 1.459(5) .
C10 C19 1.388(6) .
C11 C22 1.350(6) .
C14 C18 1.391(6) 5_657
C15 C17 1.378(6) .
C18 C14 1.391(6) 5_657
C27 C28 1.526(9) .
C28 C30 1.323(10) .
C31 C32 1.459(12) .
C31 C30 1.605(12) .
C32 C33 1.501(13) .
O7 Zn1 2.084(3) 7_556
