#------------------------------------------------------------------------------
#$Date: 2021-12-03 22:09:37 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519138.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_4519138
loop_
_publ_author_name
'Wang, Xiaoning'
'Zhang, Yan'
'Shi, Zhixiong'
'Lu, Tingting'
'Wang, Qiang'
'Li, Bao'
_publ_section_title
;
 Multifunctional Zr-MOF Based on Bisimidazole Tetracarboxylic Acid for pH
 Sensing and Photoreduction of Cr(VI).
;
_journal_issue                   45
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              54217
_journal_page_last               54226
_journal_paper_doi               10.1021/acsami.1c18130
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C40 H28 N4 O16 Zr3'
_chemical_formula_sum            'C40 H28 N4 O16 Zr3'
_chemical_formula_weight         1094.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.118(3)
_cell_length_b                   27.648(6)
_cell_length_c                   25.134(5)
_cell_measurement_reflns_used    5249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.96
_cell_measurement_theta_min      2.60
_cell_volume                     10506(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_number            5249
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.981
_diffrn_reflns_theta_min         2.588
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0672
_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)+(0.1394P)²+9.3240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4235
_reflns_number_total             5249
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c18130_si_002.cif
_cod_data_source_block           Zr_BBI
_cod_database_code               4519138
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H5A(0.5) H5B(0.5)
3.a Rotating group:
 O5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C6(H6), C3(H3), C4(H4), C11(H11)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -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, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, 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, z'
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
Zr1 Zr 0.5000 0.5000 0.61289(2) 0.0616(3) Uani 1 4 d S T P . .
Zr2 Zr 0.36332(4) 0.57544(2) 0.5000 0.0767(3) Uani 1 2 d S T P . .
O4 O 0.5000 0.56839(13) 0.55227(16) 0.0955(14) Uani 1 2 d S T P . .
O3 O 0.6250(4) 0.5000 0.55091(16) 0.0997(15) Uani 1 2 d S T P . .
O2 O 0.6030(4) 0.55677(16) 0.65160(16) 0.1518(18) Uani 1 1 d . . . . .
O1 O 0.6805(5) 0.5993(2) 0.59150(17) 0.177(2) Uani 1 1 d . . . . .
O5 O 0.4309(11) 0.6588(2) 0.5000 0.239(5) Uani 1 2 d S T P . .
H5A H 0.3898 0.6815 0.4939 0.359 Uiso 0.5 1 d GR . . . .
H5B H 0.4684 0.6630 0.4726 0.359 Uiso 0.5 1 d GR . . . .
C1 C 0.6551(6) 0.5905(3) 0.6381(3) 0.154(3) Uani 1 1 d . . . . .
C2 C 0.6763(7) 0.6262(3) 0.6810(2) 0.162(3) Uani 1 1 d . . . . .
N1 N 0.7304(8) 0.7116(3) 0.85632(18) 0.278(6) Uani 1 1 d . . . . .
H1 H 0.7135 0.6837 0.8677 0.334 Uiso 1 1 calc R . . . .
C7 C 0.6360(7) 0.6243(3) 0.7291(2) 0.190(4) Uani 1 1 d . . . . .
H7 H 0.5932 0.6007 0.7352 0.228 Uiso 1 1 calc R . . . .
C6 C 0.6569(7) 0.6559(3) 0.7687(3) 0.197(5) Uani 1 1 d . . . . .
H6 H 0.6275 0.6542 0.8011 0.236 Uiso 1 1 calc R . . . .
C5 C 0.7216(8) 0.6909(3) 0.7609(2) 0.199(5) Uani 1 1 d . . . . .
C3 C 0.7429(7) 0.6603(3) 0.6731(2) 0.194(4) Uani 1 1 d . . . . .
H3 H 0.7737 0.6615 0.6411 0.233 Uiso 1 1 calc R . . . .
C4 C 0.7627(8) 0.6928(3) 0.7143(2) 0.218(6) Uani 1 1 d . . . . .
H4 H 0.8057 0.7163 0.7087 0.261 Uiso 1 1 calc R . . . .
O6 O 0.2044(9) 0.5500(8) 0.5000 0.327(9) Uani 1 2 d S T P . .
C8 C 0.7422(9) 0.7250(3) 0.8047(2) 0.243(7) Uani 1 1 d . . . . .
C9 C 0.7500 0.7500 0.8857(3) 0.257(11) Uani 1 2 d S T P . .
C11 C 0.7748(12) 0.7902(3) 0.9733(2) 0.321(11) Uani 1 1 d . . . . .
H11 H 0.7919 0.8180 0.9552 0.386 Uiso 1 1 calc R . . . .
C10 C 0.7500 0.7500 0.9447(3) 0.291(13) 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 0.0033 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'
O O 0.0106 0.0060 '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'
Zr Zr -2.9673 0.5597 '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
O4 Zr1 O4 102.27(18) . 2_665 ?
O4 Zr1 O3 66.48(8) . 2_665 ?
O4 Zr1 O3 66.48(8) 2_665 2_665 ?
O4 Zr1 O3 66.48(8) . . ?
O4 Zr1 O3 66.48(8) 2_665 . ?
O3 Zr1 O3 101.0(2) 2_665 . ?
O2 Zr1 O4 139.35(15) 2_665 . ?
O2 Zr1 O4 75.33(13) 11_565 2_665 ?
O2 Zr1 O4 139.35(15) . 2_665 ?
O2 Zr1 O4 75.33(13) . . ?
O2 Zr1 O4 75.33(13) 2_665 2_665 ?
O2 Zr1 O4 139.35(15) 11_565 . ?
O2 Zr1 O4 139.35(15) 12_655 2_665 ?
O2 Zr1 O4 75.33(13) 12_655 . ?
O2 Zr1 O3 138.90(13) 2_665 . ?
O2 Zr1 O3 76.04(16) . . ?
O2 Zr1 O3 138.90(13) 12_655 . ?
O2 Zr1 O3 76.04(16) 11_565 . ?
O2 Zr1 O3 76.04(16) 12_655 2_665 ?
O2 Zr1 O3 138.90(13) 11_565 2_665 ?
O2 Zr1 O3 138.90(13) . 2_665 ?
O2 Zr1 O3 76.04(16) 2_665 2_665 ?
O2 Zr1 O2 132.5(2) 2_665 . ?
O2 Zr1 O2 132.5(2) 12_655 11_565 ?
O2 Zr1 O2 81.1(3) 11_565 . ?
O2 Zr1 O2 80.3(3) 12_655 . ?
O2 Zr1 O2 81.1(3) 2_665 12_655 ?
O2 Zr1 O2 80.3(3) 2_665 11_565 ?
O4 Zr2 O4 64.66(16) 10_556 . ?
O4 Zr2 O1 137.81(19) 10_556 12_655 ?
O4 Zr2 O1 75.53(18) . 12_655 ?
O4 Zr2 O1 75.53(18) 10_556 3_656 ?
O4 Zr2 O1 137.81(19) . 3_656 ?
O4 Zr2 O5 74.4(3) 10_556 . ?
O4 Zr2 O5 74.4(3) . . ?
O4 Zr2 O6 141.7(3) . . ?
O4 Zr2 O6 141.7(3) 10_556 . ?
O3 Zr2 O4 65.99(14) 9_666 10_556 ?
O3 Zr2 O4 65.99(14) 2_665 . ?
O3 Zr2 O4 98.69(15) 2_665 10_556 ?
O3 Zr2 O4 98.68(15) 9_666 . ?
O3 Zr2 O3 62.88(16) 9_666 2_665 ?
O3 Zr2 O1 76.23(15) 2_665 12_655 ?
O3 Zr2 O1 136.74(17) 9_666 12_655 ?
O3 Zr2 O1 136.74(17) 2_665 3_656 ?
O3 Zr2 O1 76.23(15) 9_666 3_656 ?
O3 Zr2 O5 138.4(2) 9_666 . ?
O3 Zr2 O5 138.4(2) 2_665 . ?
O3 Zr2 O6 80.2(5) 2_665 . ?
O3 Zr2 O6 80.2(5) 9_666 . ?
O1 Zr2 O1 135.8(3) 12_655 3_656 ?
O1 Zr2 O5 82.25(19) 3_656 . ?
O1 Zr2 O5 82.25(19) 12_655 . ?
O1 Zr2 O6 79.6(2) 12_655 . ?
O1 Zr2 O6 79.6(2) 3_656 . ?
O6 Zr2 O5 130.2(6) . . ?
Zr1 O4 Zr2 113.42(9) . 3_656 ?
Zr1 O4 Zr2 113.42(9) . . ?
Zr2 O4 Zr2 114.54(15) . 3_656 ?
Zr1 O3 Zr2 112.77(14) . 9_666 ?
Zr1 O3 Zr2 112.77(14) . 3_656 ?
Zr2 O3 Zr2 116.46(16) 9_666 3_656 ?
C1 O2 Zr1 140.4(4) . . ?
C1 O1 Zr2 136.9(5) . 3_656 ?
Zr2 O5 H5A 111.1 . . ?
Zr2 O5 H5B 112.0 . . ?
H5A O5 H5B 102.4 . . ?
O2 C1 C2 115.2(6) . . ?
O1 C1 O2 125.7(6) . . ?
O1 C1 C2 118.5(6) . . ?
C7 C2 C1 121.3(6) . . ?
C7 C2 C3 118.6(6) . . ?
C3 C2 C1 119.9(7) . . ?
C8 N1 H1 126.8 . . ?
C9 N1 H1 126.8 . . ?
C9 N1 C8 106.5(6) . . ?
C2 C7 H7 119.3 . . ?
C2 C7 C6 121.4(7) . . ?
C6 C7 H7 119.3 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.5(7) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 C8 119.0(7) . . ?
C4 C5 C6 118.8(6) . . ?
C4 C5 C8 122.2(7) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 121.7(7) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
N1 C8 C5 120.5(6) . . ?
N1 C8 C8 106.9(5) . 6_665 ?
C8 C8 C5 131.4(5) 6_665 . ?
N1 C9 N1 112.4(7) 6_665 . ?
N1 C9 C10 123.8(4) 6_665 . ?
N1 C9 C10 123.8(4) . . ?
C11 C11 H11 119.3 10_557 . ?
C11 C11 C10 121.5(4) 10_557 . ?
C10 C11 H11 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 C9 121.5(4) 6_665 . ?
C11 C10 C11 117.0(8) 6_665 . ?
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
Zr1 O4 2.428(4) 2_665 ?
Zr1 O4 2.428(4) . ?
Zr1 O3 2.449(5) . ?
Zr1 O3 2.449(5) 2_665 ?
Zr1 O2 2.415(4) 11_565 ?
Zr1 O2 2.415(4) 2_665 ?
Zr1 O2 2.415(4) 12_655 ?
Zr1 O2 2.415(4) . ?
Zr2 O4 2.456(2) . ?
Zr2 O4 2.456(2) 10_556 ?
Zr2 O3 2.453(2) 2_665 ?
Zr2 O3 2.453(2) 9_666 ?
Zr2 O1 2.482(4) 3_656 ?
Zr2 O1 2.482(4) 12_655 ?
Zr2 O5 2.521(9) . ?
Zr2 O6 2.503(15) . ?
O4 Zr2 2.456(2) 3_656 ?
O3 Zr2 2.453(2) 9_666 ?
O3 Zr2 2.453(2) 3_656 ?
O2 C1 1.268(8) . ?
O1 Zr2 2.482(4) 3_656 ?
O1 C1 1.255(8) . ?
O5 H5A 0.8968 . ?
O5 H5B 0.8991 . ?
C1 C2 1.497(8) . ?
C2 C7 1.356(10) . ?
C2 C3 1.392(10) . ?
N1 H1 0.8600 . ?
N1 C8 1.361(7) . ?
N1 C9 1.328(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.363(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.390(10) . ?
C5 C4 1.326(10) . ?
C5 C8 1.482(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(9) . ?
C4 H4 0.9300 . ?
C8 C8 1.405(15) 6_665 ?
C9 N1 1.328(7) 6_665 ?
C9 C10 1.482(12) . ?
C11 C11 1.345(12) 10_557 ?
C11 H11 0.9300 . ?
C11 C10 1.375(8) . ?
C10 C11 1.375(8) 6_665 ?
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
_platon_squeeze_void_content
1 -0.048 -0.005 -0.003 7228 1118 ' '
