#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:56:51 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/35/1573590.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_1573590
loop_
_publ_author_name
'Kim, Hyunyong'
'Cohen, Seth M.'
_publ_section_title
;
 Metal-organic frameworks generated from oligomeric ligands with
 functionalized tethers.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              2344
_journal_page_last               2350
_journal_paper_doi               10.1039/d4sc06666a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C14 N O5 Zn'
_chemical_formula_weight         327.52
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-29 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.635(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6279(13)
_cell_length_b                   16.9199(17)
_cell_length_c                   19.7799(19)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.301
_cell_measurement_theta_min      2.619
_cell_volume                     4559.0(8)
_computing_cell_refinement       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_collection       'APEX5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33806
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_min         2.619
_diffrn_source                   'Micro Focus Rotating Anode'
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0680
_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)+(0.0674P)²+69.3208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3759
_reflns_number_total             4686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06666a2.cif
_cod_data_source_block           Zn_H2bdc-3-py
_cod_depositor_comments
'Adding full bibliography for 1573584--1573593.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1573590
_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.
;
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.948
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50037(4) 0.38675(3) 0.32492(3) 0.01298(19) Uani 1 1 d . . . . .
O1 O 0.3801(3) 0.5438(2) 0.69364(18) 0.0211(8) Uani 1 1 d . . . . .
O2 O 0.4157(3) 0.5169(2) 0.80239(18) 0.0190(8) Uani 1 1 d . . . . .
O3 O 0.0852(3) 0.2094(2) 0.80259(19) 0.0221(8) Uani 1 1 d . . . . .
O4 O 0.1170(3) 0.1852(2) 0.69375(18) 0.0195(8) Uani 1 1 d . . . . .
O5 O 0.3571(3) 0.4006(2) 0.6338(2) 0.0340(11) Uani 1 1 d . . . . .
N1 N 0.5104(3) 0.3901(3) 0.4273(2) 0.0189(9) Uani 1 1 d . . . . .
C1 C 0.1255(4) 0.2252(3) 0.7478(3) 0.0186(11) Uani 1 1 d . . . . .
C2 C 0.1905(4) 0.2962(3) 0.7466(3) 0.0206(11) Uani 1 1 d . . . . .
C3 C 0.3079(4) 0.4309(3) 0.7442(3) 0.0191(11) Uani 1 1 d . . . . .
C4 C 0.3735(4) 0.5038(3) 0.7461(3) 0.0151(10) Uani 1 1 d . . . . .
C5 C 0.3019(5) 0.3810(4) 0.6871(3) 0.0280(13) Uani 1 1 d . . . . .
C6 C 0.4474(4) 0.3706(3) 0.5379(3) 0.0221(12) Uani 1 1 d . . . . .
C7 C 0.1952(5) 0.3458(4) 0.8030(3) 0.0292(14) Uani 1 1 d . . . . .
C8 C 0.5959(4) 0.4184(3) 0.4570(3) 0.0245(12) Uani 1 1 d . . . . .
C9 C 0.5329(5) 0.4014(4) 0.5663(3) 0.0279(13) Uani 1 1 d . . . . .
C10 C 0.2407(5) 0.3145(4) 0.6882(3) 0.0272(13) Uani 1 1 d . . . . .
C11 C 0.3628(5) 0.3429(4) 0.5796(3) 0.0303(14) Uani 1 1 d . . . . .
C12 C 0.6078(5) 0.4266(4) 0.5263(3) 0.0297(14) Uani 1 1 d . . . . .
C13 C 0.4385(4) 0.3654(3) 0.4664(3) 0.0214(12) Uani 1 1 d . . . . .
C14 C 0.2555(5) 0.4126(4) 0.8010(3) 0.0310(14) Uani 1 1 d . . . . .
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'
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
_geom_angle_publ_flag
N1 Zn1 O4 103.19(17) . 7_556 ?
N1 Zn1 O2 102.56(16) . 6_565 ?
O4 Zn1 O2 90.10(15) 7_556 6_565 ?
N1 Zn1 O1 97.57(17) . 5_666 ?
O4 Zn1 O1 159.16(15) 7_556 5_666 ?
O2 Zn1 O1 87.12(15) 6_565 5_666 ?
N1 Zn1 O3 102.41(16) . 8 ?
O4 Zn1 O3 86.06(15) 7_556 8 ?
O2 Zn1 O3 154.95(15) 6_565 8 ?
O1 Zn1 O3 87.77(16) 5_666 8 ?
N1 Zn1 Zn1 176.01(14) . 2_655 ?
O4 Zn1 Zn1 80.69(10) 7_556 2_655 ?
O2 Zn1 Zn1 78.21(10) 6_565 2_655 ?
O1 Zn1 Zn1 78.52(11) 5_666 2_655 ?
O3 Zn1 Zn1 76.74(11) 8 2_655 ?
C4 O1 Zn1 122.5(3) . 5_666 ?
C4 O2 Zn1 125.2(3) . 6_566 ?
C1 O3 Zn1 128.0(3) . 8_456 ?
C1 O4 Zn1 121.6(3) . 7_556 ?
C5 O5 C11 116.9(4) . . ?
C13 N1 C8 119.3(5) . . ?
C13 N1 Zn1 122.8(4) . . ?
C8 N1 Zn1 117.9(4) . . ?
O3 C1 O4 125.6(5) . . ?
O3 C1 C2 117.2(5) . . ?
O4 C1 C2 117.2(5) . . ?
C10 C2 C7 121.1(5) . . ?
C10 C2 C1 119.8(5) . . ?
C7 C2 C1 119.0(5) . . ?
C14 C3 C5 119.7(5) . . ?
C14 C3 C4 118.6(5) . . ?
C5 C3 C4 121.7(5) . . ?
O1 C4 O2 126.9(5) . . ?
O1 C4 C3 118.4(5) . . ?
O2 C4 C3 114.7(4) . . ?
O5 C5 C10 123.5(5) . . ?
O5 C5 C3 117.2(5) . . ?
C10 C5 C3 119.3(5) . . ?
C9 C6 C13 118.4(5) . . ?
C9 C6 C11 122.8(5) . . ?
C13 C6 C11 118.7(5) . . ?
C2 C7 C14 118.5(5) . . ?
N1 C8 C12 122.1(5) . . ?
C12 C9 C6 120.9(5) . . ?
C2 C10 C5 119.8(5) . . ?
O5 C11 C6 104.6(5) . . ?
C9 C12 C8 118.1(6) . . ?
N1 C13 C6 121.1(5) . . ?
C3 C14 C7 121.5(5) . . ?
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 N1 2.027(4) . ?
Zn1 O4 2.035(4) 7_556 ?
Zn1 O2 2.039(4) 6_565 ?
Zn1 O1 2.051(4) 5_666 ?
Zn1 O3 2.052(4) 8 ?
Zn1 Zn1 2.9636(12) 2_655 ?
O1 C4 1.245(6) . ?
O2 C4 1.257(6) . ?
O3 C1 1.257(6) . ?
O4 C1 1.268(6) . ?
O5 C5 1.355(7) . ?
O5 C11 1.453(7) . ?
N1 C13 1.331(7) . ?
N1 C8 1.376(7) . ?
C1 C2 1.493(7) . ?
C2 C10 1.395(8) . ?
C2 C7 1.395(8) . ?
C3 C14 1.383(8) . ?
C3 C5 1.411(8) . ?
C3 C4 1.523(7) . ?
C5 C10 1.401(8) . ?
C6 C9 1.381(9) . ?
C6 C13 1.418(8) . ?
C6 C11 1.512(8) . ?
C7 C14 1.398(8) . ?
C8 C12 1.383(8) . ?
C9 C12 1.376(8) . ?
