#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:30:53 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059448.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_7059448
loop_
_publ_author_name
'Guo, Qi'
'Ma, Tingting'
'Zhou, Liuqing'
'Ma, Jing-xin'
'Yang, Jinhui'
'Yang, Qingfeng'
_publ_section_title
;
 Efficient detection of Cr3+ and Cr2O72− using a Zn(ii) luminescent
 metal--organic framework
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7293
_journal_page_last               7299
_journal_paper_doi               10.1039/C9NJ05999G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C29 H18 O10 Zn2'
_chemical_formula_weight         657.21
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-26 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8435(4)
_cell_length_b                   18.8435(4)
_cell_length_c                   35.3142(12)
_cell_measurement_reflns_used    6168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.479
_cell_measurement_theta_min      4.175
_cell_volume                     12539.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13571
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.479
_diffrn_reflns_theta_min         2.658
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.696
_exptl_crystal_description       block
_exptl_crystal_F_000             6534
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0515
_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)+(0.1012P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5032
_reflns_number_total             6210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05999g2.cif
_cod_data_source_block           zn0408_sq
_cod_depositor_comments
;Adding full bibliography for 7059448.cif.

 Adding full bibliography for 7059448.cif.
;
_cod_original_cell_volume        12539.3(7)
_cod_original_formula_sum        'C29 H18 O10 Zn2 '
_cod_database_code               7059448
_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.
;
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.652
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19201(4) 0.19201(4) 0.27739(2) 0.0536(2) Uani 1 2 d S T P . .
Zn2 Zn 0.26705(4) 0.26705(4) 0.21293(2) 0.0531(2) Uani 1 2 d S T P . .
O6 O 0.1468(2) 0.1468(2) 0.32260(15) 0.0704(14) Uani 1 2 d S T P . .
H6A H 0.1747 0.1325 0.3430 0.085 Uiso 0.5 1 calc R U P . .
H6B H 0.0979 0.1401 0.3233 0.085 Uiso 0.5 1 calc R U P . .
O1 O 0.6069(2) 0.2847(3) 0.25518(12) 0.0783(12) Uani 1 1 d . . . . .
O2 O 0.6641(2) 0.2299(3) 0.30238(13) 0.0876(14) Uani 1 1 d . . . . .
O5 O 0.3107(3) 0.3107(3) 0.16702(17) 0.0859(18) Uani 1 2 d S T P . .
H5A H 0.3596 0.3167 0.1657 0.103 Uiso 0.5 1 calc R U P . .
H5B H 0.2821 0.3250 0.1470 0.103 Uiso 0.5 1 calc R U P . .
C2 C 0.4168(3) 0.1856(4) 0.33641(17) 0.0706(14) Uani 1 1 d . . . . .
H2 H 0.3741 0.1706 0.3469 0.085 Uiso 1 1 calc R U . . .
C1 C 0.4172(3) 0.2126(3) 0.29979(16) 0.0673(14) Uani 1 1 d . . . . .
O4 O 0.29440(19) 0.1901(3) 0.29435(13) 0.0798(12) Uani 1 1 d . . . . .
C6 C 0.4782(3) 0.2371(3) 0.28413(15) 0.0664(13) Uani 1 1 d . . . . .
H6 H 0.4777 0.2572 0.2601 0.080 Uiso 1 1 calc R U . . .
O3 O 0.3511(2) 0.2467(3) 0.24644(12) 0.0847(14) Uani 1 1 d . . . . .
C4 C 0.5408(3) 0.2025(4) 0.34056(17) 0.0757(16) Uani 1 1 d . . . . .
H4 H 0.5836 0.1975 0.3534 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4783(3) 0.1805(4) 0.35763(16) 0.0729(16) Uani 1 1 d . . . . .
C7 C 0.4804(3) 0.1478(4) 0.39549(16) 0.0709(16) Uani 1 1 d . . . . .
C11 C 0.5362(4) 0.1325(4) 0.45657(15) 0.0776(18) Uani 1 1 d . . . . .
H11 H 0.5696 0.1469 0.4743 0.093 Uiso 1 1 calc R U . . .
C14 C 0.6113(3) 0.2514(3) 0.28543(16) 0.0628(13) Uani 1 1 d . . . . .
C5 C 0.5403(3) 0.2323(4) 0.30380(16) 0.0652(13) Uani 1 1 d . . . . .
C12 C 0.5311(4) 0.1686(4) 0.42166(17) 0.0795(18) Uani 1 1 d . . . . .
H12 H 0.5615 0.2061 0.4163 0.095 Uiso 1 1 calc R U . . .
C10 C 0.4931(4) 0.0771(4) 0.46444(17) 0.0791(17) Uani 1 1 d . . . . .
C9 C 0.4395(4) 0.0583(4) 0.43857(18) 0.0833(19) Uani 1 1 d . . . . .
H9 H 0.4083 0.0216 0.4443 0.100 Uiso 1 1 calc R U . . .
C8 C 0.4334(3) 0.0941(4) 0.40491(17) 0.0774(17) Uani 1 1 d . . . . .
H8 H 0.3972 0.0822 0.3882 0.093 Uiso 1 1 calc R U . . .
C15 C 0.3462(3) 0.2157(4) 0.27926(17) 0.0726(15) Uani 1 1 d . . . . .
C13 C 0.5000 0.0347(6) 0.5000 0.080(3) Uani 1 2 d S T P . .
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'
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'
Zn Zn -1.5491 0.6778 '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
_geom_angle_publ_flag
O6 Zn1 O4 99.33(18) . . ?
O6 Zn1 O4 99.33(18) . 8 ?
O4 Zn1 O4 87.0(3) . 8 ?
O6 Zn1 O1 102.04(18) . 14_455 ?
O4 Zn1 O1 158.46(18) . 14_455 ?
O4 Zn1 O1 87.0(2) 8 14_455 ?
O6 Zn1 O1 102.04(18) . 12_545 ?
O4 Zn1 O1 87.0(2) . 12_545 ?
O4 Zn1 O1 158.45(18) 8 12_545 ?
O1 Zn1 O1 91.2(3) 14_455 12_545 ?
O6 Zn1 Zn2 175.73(19) . . ?
O4 Zn1 Zn2 77.62(13) . . ?
O4 Zn1 Zn2 77.62(13) 8 . ?
O1 Zn1 Zn2 80.89(12) 14_455 . ?
O1 Zn1 Zn2 80.89(12) 12_545 . ?
O5 Zn2 O3 103.4(2) . . ?
O5 Zn2 O3 103.4(2) . 8 ?
O3 Zn2 O3 87.4(3) . 8 ?
O5 Zn2 O2 99.6(2) . 14_455 ?
O3 Zn2 O2 156.99(19) . 14_455 ?
O3 Zn2 O2 87.3(2) 8 14_455 ?
O5 Zn2 O2 99.6(2) . 12_545 ?
O3 Zn2 O2 87.3(2) . 12_545 ?
O3 Zn2 O2 157.00(19) 8 12_545 ?
O2 Zn2 O2 89.0(4) 14_455 12_545 ?
O5 Zn2 Zn1 174.3(2) . . ?
O3 Zn2 Zn1 80.60(13) . . ?
O3 Zn2 Zn1 80.61(13) 8 . ?
O2 Zn2 Zn1 76.45(13) 14_455 . ?
O2 Zn2 Zn1 76.45(13) 12_545 . ?
Zn1 O6 H6A 120.0 . . ?
Zn1 O6 H6B 120.0 . . ?
H6A O6 H6B 120.0 . . ?
C14 O1 Zn1 123.1(4) . 11 ?
C14 O2 Zn2 129.7(4) . 11 ?
Zn2 O5 H5A 120.0 . . ?
Zn2 O5 H5B 120.0 . . ?
H5A O5 H5B 120.0 . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C6 C1 C2 120.5(5) . . ?
C6 C1 C15 122.5(5) . . ?
C2 C1 C15 116.9(5) . . ?
C15 O4 Zn1 129.2(4) . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C15 O3 Zn2 123.6(4) . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C2 C3 C4 117.1(5) . . ?
C2 C3 C7 122.9(6) . . ?
C4 C3 C7 119.8(5) . . ?
C8 C7 C12 119.1(6) . . ?
C8 C7 C3 120.5(6) . . ?
C12 C7 C3 120.3(6) . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
O2 C14 O1 129.8(5) . . ?
O2 C14 C5 115.0(5) . . ?
O1 C14 C5 115.2(5) . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 C14 121.2(5) . . ?
C4 C5 C14 118.5(5) . . ?
C7 C12 C11 119.5(7) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 C13 122.3(6) . . ?
C9 C10 C13 118.2(7) . . ?
C8 C9 C10 120.0(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
O4 C15 O3 128.8(5) . . ?
O4 C15 C1 118.9(5) . . ?
O3 C15 C1 112.3(5) . . ?
C13 C13 C10 122.4(5) 2_655 5_656 ?
C13 C13 C10 122.4(5) 2_655 . ?
C10 C13 C10 115.3(10) 5_656 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 2.000(5) . ?
Zn1 O4 2.021(4) . ?
Zn1 O4 2.021(4) 8 ?
Zn1 O1 2.022(4) 14_455 ?
Zn1 O1 2.022(4) 12_545 ?
Zn1 Zn2 3.0300(12) . ?
Zn2 O5 1.995(5) . ?
Zn2 O3 2.014(4) . ?
Zn2 O3 2.014(4) 8 ?
Zn2 O2 2.014(4) 14_455 ?
Zn2 O2 2.014(4) 12_545 ?
O6 H6A 0.9300 . ?
O6 H6B 0.9300 . ?
O1 C14 1.241(7) . ?
O1 Zn1 2.022(4) 11 ?
O2 C14 1.231(7) . ?
O2 Zn2 2.014(4) 11 ?
O5 H5A 0.9300 . ?
O5 H5B 0.9300 . ?
C2 C3 1.383(9) . ?
C2 C1 1.390(8) . ?
C2 H2 0.9300 . ?
C1 C6 1.357(8) . ?
C1 C15 1.522(8) . ?
O4 C15 1.213(8) . ?
C6 C5 1.363(8) . ?
C6 H6 0.9300 . ?
O3 C15 1.302(8) . ?
C4 C3 1.386(9) . ?
C4 C5 1.414(8) . ?
C4 H4 0.9300 . ?
C3 C7 1.473(8) . ?
C7 C8 1.384(9) . ?
C7 C12 1.386(9) . ?
C11 C10 1.351(10) . ?
C11 C12 1.412(9) . ?
C11 H11 0.9300 . ?
C14 C5 1.530(8) . ?
C12 H12 0.9300 . ?
C10 C9 1.407(10) . ?
C10 C13 1.494(9) . ?
C9 C8 1.372(10) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C13 C13 1.31(2) 2_655 ?
C13 C10 1.494(9) 5_656 ?
