#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:13:01 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/17/7231764.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_7231764
loop_
_publ_author_name
'Luo, Li'
'Liu, Shou-Qing'
'Xu, Xiao-Wen'
'Xu, Jing'
'Zhao, Jiang-Lin'
_publ_section_title
;
 Four new MOFs based on an imidazole-containing ligand and
 multicarboxylates: syntheses, structures and sorption properties
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7719
_journal_paper_doi               10.1039/C8CE01448E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C20 H17 N4 O5 Zn'
_chemical_formula_weight         458.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-26 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.875(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.408(5)
_cell_length_b                   20.812(5)
_cell_length_c                   12.279(5)
_cell_measurement_reflns_used    6910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.58
_cell_volume                     2128.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21738
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.939
_exptl_absorpt_coefficient_mu    1.192
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.018
_refine_diff_density_min         -2.163
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0595
_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)+(0.0624P)²+7.4399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3230
_reflns_number_total             3674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01448e2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7231764--7231767.cif.'
_cod_database_code               7231764
_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   0.763
_shelx_estimated_absorpt_t_max   0.832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn1 Zn 0.10988(6) 0.86754(2) 0.86432(4) 0.03202(19) Uani 1 1 d . U
O2 O 0.2109(5) 0.83911(19) 0.6785(3) 0.0530(9) Uani 1 1 d . .
O1 O 0.2394(5) 0.92564(17) 0.7820(3) 0.0521(9) Uani 1 1 d . .
N21 N 0.5871(5) 0.56179(16) 0.6784(3) 0.0341(8) Uani 1 1 d . .
N11 N 0.3659(5) 0.69792(17) 0.9412(3) 0.0373(9) Uani 1 1 d . .
N12 N 0.2444(5) 0.79144(17) 0.9254(3) 0.0386(9) Uani 1 1 d . .
C10 C 0.4760(6) 0.62981(19) 0.8098(3) 0.0359(10) Uani 1 1 d . .
H10 H 0.4714 0.6640 0.7606 0.043 Uiso 1 1 calc R U
C8 C 0.5434(6) 0.51929(19) 0.8560(3) 0.0323(9) Uani 1 1 d . .
H8 H 0.5820 0.4797 0.8360 0.039 Uiso 1 1 calc R U
N22 N 0.6132(5) 0.57987(17) 0.5052(3) 0.0364(8) Uani 1 1 d . .
C7 C 0.4949(5) 0.52730(18) 0.9598(3) 0.0302(9) Uani 1 1 d . .
C9 C 0.5340(6) 0.5699(2) 0.7838(3) 0.0336(9) Uani 1 1 d . .
O3 O -0.1094(5) 0.8711(2) 0.7717(3) 0.0610(10) Uani 1 1 d . U
C201 C 0.5340(6) 0.5952(2) 0.5874(3) 0.0380(10) Uani 1 1 d . .
H201 H 0.4517 0.6254 0.5826 0.046 Uiso 1 1 calc R U
C11 C 0.4254(6) 0.63647(19) 0.9120(4) 0.0342(10) Uani 1 1 d . .
C12 C 0.4345(6) 0.5868(2) 0.9862(3) 0.0326(9) Uani 1 1 d . .
H12 H 0.4003 0.5929 1.0544 0.039 Uiso 1 1 calc R U
C14 C 0.2599(6) 0.8939(3) 0.6959(4) 0.0461(12) Uani 1 1 d . .
C202 C 0.7214(7) 0.5337(2) 0.5469(4) 0.0495(13) Uani 1 1 d . .
H202 H 0.7944 0.5136 0.5078 0.059 Uiso 1 1 calc R U
C203 C 0.7062(7) 0.5219(2) 0.6524(4) 0.0509(13) Uani 1 1 d . .
H203 H 0.7648 0.4925 0.6987 0.061 Uiso 1 1 calc R U
O5 O 0.3158(10) 0.7241(3) 0.6066(4) 0.132(3) Uani 1 1 d . .
H5B H 0.2988 0.7631 0.6166 0.159 Uiso 1 1 d R U
H5A H 0.3172 0.7179 0.5406 0.159 Uiso 1 1 d R U
C101 C 0.2792(6) 0.7391(2) 0.8730(3) 0.0369(10) Uani 1 1 d . .
H101 H 0.2478 0.7317 0.7984 0.044 Uiso 1 1 calc R U
C16 C 0.4004(7) 0.9867(3) 0.6264(5) 0.0571(15) Uani 1 1 d . .
H16 H 0.3799 1.0093 0.6883 0.069 Uiso 1 1 calc R U
C103 C 0.3895(9) 0.7259(3) 1.0434(4) 0.0638(18) Uani 1 1 d . .
H103 H 0.4463 0.7090 1.1073 0.077 Uiso 1 1 calc R U
C102 C 0.3136(9) 0.7827(3) 1.0320(4) 0.0657(19) Uani 1 1 d . .
H102 H 0.3086 0.8120 1.0886 0.079 Uiso 1 1 calc R U
O4 O -0.1270(5) 0.8073(2) 0.9016(4) 0.071 Uani 1 1 d . .
C17 C 0.4869(7) 1.0186(3) 0.5448(4) 0.0518(13) Uani 1 1 d . .
C18 C 0.5370(9) 1.0819(3) 0.5595(5) 0.0664(17) Uani 1 1 d . .
H18 H 0.5159 1.1053 0.6204 0.080 Uiso 1 1 calc R U
C20 C -0.1942(7) 0.8352(3) 0.8176(5) 0.0566(14) Uani 1 1 d . .
C15 C 0.3513(7) 0.9262(3) 0.6130(5) 0.0533(14) Uani 1 1 d . .
C21 C -0.3634(10) 0.8222(5) 0.7791(8) 0.111(3) Uani 1 1 d . .
H21A H -0.4287 0.8543 0.8074 0.166 Uiso 1 1 calc R U
H21B H -0.3914 0.7806 0.8043 0.166 Uiso 1 1 calc R U
H21C H -0.3812 0.8232 0.7002 0.166 Uiso 1 1 calc R U
C19 C 0.6179(8) 1.1086(3) 0.4823(5) 0.0622(16) Uani 1 1 d . .
H19 H 0.6542 1.1508 0.4917 0.075 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'
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
O1 Zn1 N12 110.20(17) . .
O1 Zn1 O3 102.19(17) . .
N12 Zn1 O3 130.77(17) . .
O1 Zn1 N22 99.16(16) . 4_576
N12 Zn1 N22 99.37(15) . 4_576
O3 Zn1 N22 111.12(17) . 4_576
O1 Zn1 O4 156.98(16) . .
N12 Zn1 O4 87.58(16) . .
O3 Zn1 O4 54.85(16) . .
N22 Zn1 O4 91.90(15) 4_576 .
C14 O1 Zn1 104.5(3) . .
C201 N21 C203 106.9(4) . .
C201 N21 C9 125.5(4) . .
C203 N21 C9 127.5(4) . .
C101 N11 C103 107.4(4) . .
C101 N11 C11 126.2(4) . .
C103 N11 C11 126.4(4) . .
C101 N12 C102 105.2(4) . .
C101 N12 Zn1 127.9(3) . .
C102 N12 Zn1 126.8(3) . .
C11 C10 C9 117.2(4) . .
C11 C10 H10 121.4 . .
C9 C10 H10 121.4 . .
C9 C8 C7 119.8(4) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C201 N22 C202 105.2(4) . .
C201 N22 Zn1 124.5(3) . 4_675
C202 N22 Zn1 128.5(3) . 4_675
C12 C7 C8 118.6(4) . .
C12 C7 C7 120.6(4) . 3_667
C8 C7 C7 120.8(5) . 3_667
C8 C9 C10 122.1(4) . .
C8 C9 N21 119.6(4) . .
C10 C9 N21 118.3(4) . .
C20 O3 Zn1 105.1(4) . .
N22 C201 N21 111.5(4) . .
N22 C201 H201 124.3 . .
N21 C201 H201 124.3 . .
C12 C11 C10 122.0(4) . .
C12 C11 N11 119.6(4) . .
C10 C11 N11 118.4(4) . .
C11 C12 C7 120.2(4) . .
C11 C12 H12 119.9 . .
C7 C12 H12 119.9 . .
O2 C14 O1 123.1(4) . .
O2 C14 C15 119.3(5) . .
O1 C14 C15 117.6(5) . .
C203 C202 N22 110.0(4) . .
C203 C202 H202 125.0 . .
N22 C202 H202 125.0 . .
C202 C203 N21 106.5(4) . .
C202 C203 H203 126.8 . .
N21 C203 H203 126.8 . .
H5B O5 H5A 108.8 . .
N12 C101 N11 111.1(4) . .
N12 C101 H101 124.4 . .
N11 C101 H101 124.4 . .
C15 C16 C17 121.1(5) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C102 C103 N11 105.7(5) . .
C102 C103 H103 127.2 . .
N11 C103 H103 127.2 . .
C103 C102 N12 110.6(5) . .
C103 C102 H102 124.7 . .
N12 C102 H102 124.7 . .
C20 O4 Zn1 84.0(4) . .
C17 C17 C18 123.6(7) 3_676 .
C17 C17 C16 115.8(7) 3_676 .
C18 C17 C16 120.6(5) . .
C19 C18 C17 118.1(6) . .
C19 C18 H18 121.0 . .
C17 C18 H18 121.0 . .
O3 C20 O4 116.0(6) . .
O3 C20 C21 124.5(6) . .
O4 C20 C21 119.5(6) . .
C16 C15 C19 119.6(5) . 3_676
C16 C15 C14 121.1(5) . .
C19 C15 C14 119.3(5) 3_676 .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C19 C15 121.8(6) . 3_676
C18 C19 H19 119.1 . .
C15 C19 H19 119.1 3_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.993(3) .
Zn1 N12 2.029(4) .
Zn1 O3 2.031(4) .
Zn1 N22 2.044(4) 4_576
Zn1 O4 2.449(5) .
O2 C14 1.220(7) .
O1 C14 1.279(6) .
N21 C201 1.340(6) .
N21 C203 1.371(6) .
N21 C9 1.436(5) .
N11 C101 1.342(6) .
N11 C103 1.373(6) .
N11 C11 1.437(5) .
N12 C101 1.318(6) .
N12 C102 1.370(6) .
C10 C11 1.386(6) .
C10 C9 1.391(6) .
C10 H10 0.9300 .
C8 C9 1.372(6) .
C8 C7 1.401(6) .
C8 H8 0.9300 .
N22 C201 1.322(5) .
N22 C202 1.372(6) .
N22 Zn1 2.044(4) 4_675
C7 C12 1.394(6) .
C7 C7 1.500(7) 3_667
O3 C20 1.223(7) .
C201 H201 0.9300 .
C11 C12 1.373(6) .
C12 H12 0.9300 .
C14 C15 1.514(7) .
C202 C203 1.341(7) .
C202 H202 0.9300 .
C203 H203 0.9300 .
O5 H5B 0.8375 .
O5 H5A 0.8214 .
C101 H101 0.9300 .
C16 C15 1.327(9) .
C16 C17 1.474(8) .
C16 H16 0.9300 .
C103 C102 1.341(7) .
C103 H103 0.9300 .
C102 H102 0.9300 .
O4 C20 1.249(7) .
C17 C17 1.388(10) 3_676
C17 C18 1.387(9) .
C18 C19 1.360(8) .
C18 H18 0.9300 .
C20 C21 1.462(10) .
C15 C19 1.430(8) 3_676
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C19 C15 1.430(8) 3_676
C19 H19 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C9 C8 C7 C12 1.4(7) . .
C9 C8 C7 C7 -179.7(5) . 3_667
C7 C8 C9 C10 -0.5(7) . .
C7 C8 C9 N21 178.7(4) . .
C11 C10 C9 C8 -0.8(7) . .
C11 C10 C9 N21 180.0(4) . .
C201 N21 C9 C8 153.5(5) . .
C203 N21 C9 C8 -30.5(7) . .
C201 N21 C9 C10 -27.3(7) . .
C203 N21 C9 C10 148.7(5) . .
C202 N22 C201 N21 0.6(6) . .
Zn1 N22 C201 N21 -165.0(3) 4_675 .
C203 N21 C201 N22 -0.9(6) . .
C9 N21 C201 N22 175.7(4) . .
C9 C10 C11 C12 1.3(7) . .
C9 C10 C11 N11 179.6(4) . .
C101 N11 C11 C12 -145.7(5) . .
C103 N11 C11 C12 35.6(8) . .
C101 N11 C11 C10 35.9(7) . .
C103 N11 C11 C10 -142.8(6) . .
C10 C11 C12 C7 -0.4(7) . .
N11 C11 C12 C7 -178.7(4) . .
C8 C7 C12 C11 -0.9(7) . .
C7 C7 C12 C11 -179.9(5) 3_667 .
Zn1 O1 C14 O2 -2.6(6) . .
Zn1 O1 C14 C15 178.1(4) . .
C201 N22 C202 C203 0.0(6) . .
Zn1 N22 C202 C203 164.9(4) 4_675 .
N22 C202 C203 N21 -0.6(7) . .
C201 N21 C203 C202 0.9(6) . .
C9 N21 C203 C202 -175.7(5) . .
C102 N12 C101 N11 0.3(6) . .
Zn1 N12 C101 N11 -177.5(3) . .
C103 N11 C101 N12 -0.7(6) . .
C11 N11 C101 N12 -179.6(4) . .
C101 N11 C103 C102 0.8(7) . .
C11 N11 C103 C102 179.7(5) . .
N11 C103 C102 N12 -0.6(8) . .
C101 N12 C102 C103 0.2(8) . .
Zn1 N12 C102 C103 178.0(5) . .
C15 C16 C17 C17 -0.2(10) . 3_676
C15 C16 C17 C18 179.7(6) . .
C17 C17 C18 C19 -0.8(12) 3_676 .
C16 C17 C18 C19 179.3(6) . .
Zn1 O3 C20 O4 -1.1(6) . .
Zn1 O3 C20 C21 -179.5(7) . .
Zn1 O4 C20 O3 0.9(5) . .
Zn1 O4 C20 C21 179.3(7) . .
C17 C16 C15 C19 -0.2(9) . 3_676
C17 C16 C15 C14 -178.9(5) . .
O2 C14 C15 C16 177.0(5) . .
O1 C14 C15 C16 -3.7(8) . .
O2 C14 C15 C19 -1.7(8) . 3_676
O1 C14 C15 C19 177.6(5) . 3_676
C17 C18 C19 C15 1.2(10) . 3_676
