#------------------------------------------------------------------------------
#$Date: 2021-11-04 00:35:33 +0200 (Thu, 04 Nov 2021) $
#$Revision: 270264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/40/4004046.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_4004046
loop_
_publ_author_name
'Walenszus, Francesco'
'Evans, Jack D.'
'Bon, Volodymyr'
'Schwotzer, Friedrich'
'Senkovska, Irena'
'Kaskel, Stefan'
_publ_section_title
;
 Integration of Fluorescent Functionality into Pressure-Amplifying
 Metal--Organic Frameworks
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7964
_journal_page_last               7971
_journal_paper_doi               10.1021/acs.chemmater.1c01804
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'C41 H18 N2 O11 Zn2'
_chemical_formula_weight         845.31
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   46.470(5)
_cell_length_b                   46.470(5)
_cell_length_c                   46.470(5)
_cell_measurement_reflns_used    623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.8
_cell_volume                     100350(19)
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_collection       X-Cube
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.895
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            45651
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        32.188
_diffrn_reflns_theta_max         32.188
_diffrn_reflns_theta_min         0.956
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_exptl_absorpt_coefficient_mu    0.558
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.336
_exptl_crystal_description       cubic
_exptl_crystal_F_000             10224
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3128
_reflns_number_total             4050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm1c01804_si_002.cif
_cod_data_source_block           DUT-140Zn
_cod_original_cell_volume        100350(35)
_cod_database_code               4004046
_shelx_shelxl_version_number     2018/3
_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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 0.500000 0.500000 0.35253(2) 0.0742(3) Uani 1 8 d S T P . .
Zn2 Zn 0.500000 0.500000 0.28815(2) 0.0956(4) Uani 1 8 d S T P . .
O1 O 0.45689(6) 0.500000 0.34445(6) 0.1076(8) Uani 1 2 d S T P . .
O2 O 0.45703(7) 0.500000 0.29640(7) 0.1326(11) Uani 1 2 d S T P . .
O3 O 0.500000 0.500000 0.39581(15) 0.176(3) Uani 1 8 d S T P . .
O4 O 0.500000 0.500000 0.24450(16) 0.191(4) Uani 1 8 d S T P . .
C1 C 0.44432(9) 0.500000 0.32015(8) 0.1102(12) Uani 1 2 d S T P . .
C2 C 0.41254(9) 0.500000 0.32004(8) 0.1226(14) Uani 1 2 d S T P A .
C3 C 0.39669(9) 0.500000 0.34618(9) 0.1114(13) Uani 1 2 d S T P A .
H3A H 0.406183 0.500000 0.363796 0.134 Uiso 1 2 calc R U P . .
C4 C 0.36731(9) 0.500000 0.34510(8) 0.1306(17) Uani 1 2 d S T P . .
C7 C 0.39721(11) 0.500000 0.29393(10) 0.167(3) Uani 1 2 d DS T P . .
H7A H 0.406442 0.494515 0.277047 0.200 Uiso 0.5 1 calc R U P A .
N1 N 0.32389(14) 0.5091(3) 0.32332(16) 0.160(3) Uani 0.25 1 d D U P A -1
C5 C 0.35342(11) 0.5078(3) 0.31879(11) 0.130(6) Uani 0.5 1 d D . P A -1
C6 C 0.36851(12) 0.5081(3) 0.29308(11) 0.153(6) Uani 0.5 1 d D . P A -1
H6A H 0.359730 0.513488 0.275926 0.184 Uiso 0.5 1 calc R U P A -1
C8 C 0.30476(16) 0.5138(2) 0.30060(17) 0.162(3) Uani 0.25 1 d DG U P A -1
C9 C 0.28203(15) 0.49500(19) 0.29580(15) 0.167(3) Uani 0.25 1 d G U P A -1
H9A H 0.279748 0.478889 0.307448 0.201 Uiso 0.25 1 calc R U P A -1
C10 C 0.26270(11) 0.5002(2) 0.27358(13) 0.168(3) Uani 0.25 1 d DG U P A -1
C11 C 0.26610(16) 0.5243(2) 0.25617(16) 0.170(3) Uani 0.25 1 d G U P A -1
C12 C 0.28884(18) 0.5432(2) 0.26098(18) 0.171(3) Uani 0.25 1 d G U P A -1
H12A H 0.291114 0.559280 0.249327 0.205 Uiso 0.25 1 calc R U P A -1
C13 C 0.30816(15) 0.53792(19) 0.28319(18) 0.168(3) Uani 0.25 1 d G U P A -1
H13A H 0.323374 0.550524 0.286409 0.202 Uiso 0.25 1 calc R U P A -1
C14 C 0.23817(19) 0.4877(3) 0.26183(19) 0.176(3) Uani 0.125 1 d D U P A -1
O5 O 0.2246(4) 0.4644(3) 0.2692(4) 0.191(5) Uani 0.125 1 d D U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0130 2.1350 '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
O3 Zn1 O1 100.62(9) . 110 ?
O3 Zn1 O1 100.62(9) . 109_665 ?
O1 Zn1 O1 158.76(17) 110 109_665 ?
O3 Zn1 O1 100.62(9) . 2_665 ?
O1 Zn1 O1 88.05(3) 110 2_665 ?
O1 Zn1 O1 88.05(3) 109_665 2_665 ?
O3 Zn1 O1 100.62(9) . . ?
O1 Zn1 O1 88.05(3) 110 . ?
O1 Zn1 O1 88.05(3) 109_665 . ?
O1 Zn1 O1 158.76(17) 2_665 . ?
O3 Zn1 Zn2 180.0 . . ?
O1 Zn1 Zn2 79.38(9) 110 . ?
O1 Zn1 Zn2 79.38(9) 109_665 . ?
O1 Zn1 Zn2 79.38(9) 2_665 . ?
O1 Zn1 Zn2 79.38(9) . . ?
O4 Zn2 O2 100.86(10) . . ?
O4 Zn2 O2 100.86(10) . 109_665 ?
O2 Zn2 O2 87.96(4) . 109_665 ?
O4 Zn2 O2 100.86(10) . 2_665 ?
O2 Zn2 O2 158.28(19) . 2_665 ?
O2 Zn2 O2 87.96(4) 109_665 2_665 ?
O4 Zn2 O2 100.86(9) . 110 ?
O2 Zn2 O2 87.96(4) . 110 ?
O2 Zn2 O2 158.27(19) 109_665 110 ?
O2 Zn2 O2 87.96(4) 2_665 110 ?
O4 Zn2 Zn1 180.0 . . ?
O2 Zn2 Zn1 79.14(9) . . ?
O2 Zn2 Zn1 79.14(9) 109_665 . ?
O2 Zn2 Zn1 79.14(10) 2_665 . ?
O2 Zn2 Zn1 79.14(9) 110 . ?
C1 O1 Zn1 128.0(3) . . ?
C1 O2 Zn2 129.0(3) . . ?
O2 C1 O1 124.5(4) . . ?
O2 C1 C2 117.9(3) . . ?
O1 C1 C2 117.6(4) . . ?
C7 C2 C3 118.3(4) . . ?
C7 C2 C1 120.6(4) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 C4 132.9(2) . 22_565 ?
C5 C4 C4 106.6(3) . 22_565 ?
C6 C7 C2 120.8(4) . . ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
C6 C7 H7A 110.2(4) . 99_565 ?
C2 C7 H7A 119.6(3) . 99_565 ?
H7A C7 H7A 31.8 . 99_565 ?
C5 N1 C8 121.4(8) . . ?
C6 C5 N1 129.0(5) . . ?
C6 C5 C4 120.8(5) . . ?
N1 C5 C4 109.1(5) . . ?
C5 C6 C7 117.3(5) . . ?
C5 C6 H6A 121.3 . . ?
C7 C6 H6A 121.3 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 N1 120.3(6) . . ?
C13 C8 N1 119.7(6) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C14 101.7(4) . . ?
C9 C10 C14 138.3(4) . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
O5 C14 C10 130.2(11) . . ?
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 O3 2.011(7) . ?
Zn1 O1 2.038(3) 110 ?
Zn1 O1 2.038(3) 109_665 ?
Zn1 O1 2.038(3) 2_665 ?
Zn1 O1 2.038(3) . ?
Zn1 Zn2 2.9917(10) . ?
Zn2 O4 2.029(7) . ?
Zn2 O2 2.033(3) . ?
Zn2 O2 2.034(3) 109_665 ?
Zn2 O2 2.034(3) 2_665 ?
Zn2 O2 2.034(3) 110 ?
O1 C1 1.271(5) . ?
O2 C1 1.252(5) . ?
C1 C2 1.477(6) . ?
C2 C7 1.407(6) . ?
C2 C3 1.421(6) . ?
C3 C4 1.366(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.429(7) . ?
C4 C4 1.460(9) 22_565 ?
C7 C6 1.386(4) . ?
C7 H7A 0.9300 . ?
C7 H7A 0.9300 99_565 ?
N1 C5 1.390(5) . ?
N1 C8 1.398(4) . ?
C5 C6 1.386(4) . ?
C6 H6A 0.9300 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 C11 1.3900 . ?
C10 C14 1.393(5) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 O5 1.297(5) . ?
