#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:35:04 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131526.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_7131526
loop_
_publ_author_name
'Singh, Piyush'
'Singh, Himan Dev'
'Menon, Abhijith Hari'
'Vaidhyanathan, Ramanathan'
_publ_section_title
;
 Preferential CO₂ adsorption by an ultra-microporous
 zinc-aminotriazolato-acetate MOF.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5559
_journal_page_last               5562
_journal_paper_doi               10.1039/d3cc01157g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         Zn2(CH3COO)(C2N4H4)2.(OH-)(H2O)x
_chemical_formula_sum            'C6 H9 N8 O3 Zn2'
_chemical_formula_weight         371.95
_chemical_name_systematic        'Zinc Aminotriazolato Acetate Hydroxide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7110(9)
_cell_length_b                   16.1290(15)
_cell_length_c                   9.7091(9)
_cell_measurement_reflns_used    21890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.10
_cell_measurement_theta_min      5.31
_cell_volume                     1520.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_measurement_method       APEXII
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.102
_diffrn_reflns_theta_min         5.317
_exptl_absorpt_coefficient_mu    4.056
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0585
_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)+(0.0982P)²+8.1062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1341
_reflns_number_total             1463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01157g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7131526.cif.'
_cod_database_code               7131526
_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   0.376
_shelx_estimated_absorpt_t_max   0.498
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
C1 C 0.6220(5) 0.5894(4) 0.7537(6) 0.0332(13) Uani 1 1 d . . . . .
C2 C 0.7559(6) 0.4967(4) 0.6808(6) 0.0384(14) Uani 1 1 d . . . . .
H6 H 0.830120 0.460541 0.673426 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3487(9) 0.750000 0.5441(9) 0.0339(18) Uani 1 2 d S T P . .
C100 C 0.4057(11) 0.750000 0.6558(10) 0.046(2) Uani 1 2 d S T P . .
H3 H 0.498590 0.769412 0.645382 0.069 Uiso 0.5 1 calc R U P . .
H2 H 0.406628 0.694696 0.692336 0.069 Uiso 0.5 1 calc R U P . .
H1 H 0.356890 0.785891 0.717732 0.069 Uiso 0.5 1 calc R U P . .
N1 N 0.5638(4) 0.5584(3) 0.6407(5) 0.0306(10) Uani 1 1 d . . . . .
N2 N 0.6531(5) 0.4973(3) 0.5942(5) 0.0318(10) Uani 1 1 d . . . . .
N3 N 0.7441(4) 0.5533(3) 0.7816(5) 0.0309(10) Uani 1 1 d . . . . .
N4 N 0.5602(8) 0.6441(5) 0.8374(8) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.478202 0.661061 0.819300 0.096 Uiso 1 1 calc R U . . .
H5 H 0.602482 0.662139 0.909204 0.096 Uiso 1 1 calc R U . . .
O1 O 0.3136(6) 0.6822(2) 0.4830(5) 0.0486(11) Uani 1 1 d . . . . .
Zn01 Zn 0.37664(6) 0.58054(4) 0.56575(7) 0.0252(3) Uani 1 1 d . . . . .
O100 O 0.350(4) 0.750000 0.099(3) 0.33(2) 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
N1 C1 N4 123.8(5) . . ?
N1 C1 N3 112.1(5) . . ?
N4 C1 N3 123.8(5) . . ?
N2 C2 N3 113.5(5) . . ?
C100 C3 O1 122.0(4) . 7_575 ?
C100 C3 O1 122.0(4) . . ?
O1 C3 O1 116.0(8) 7_575 . ?
C1 N1 N2 105.6(4) . . ?
C1 N1 Zn01 128.4(3) . . ?
N2 N1 Zn01 125.4(3) . . ?
C2 N2 N1 105.9(4) . . ?
C2 N2 Zn01 126.9(4) . 5_666 ?
N1 N2 Zn01 127.0(3) . 5_666 ?
C2 N3 C1 102.8(4) . . ?
C2 N3 Zn01 129.1(4) . 6_657 ?
C1 N3 Zn01 128.1(4) . 6_657 ?
C3 O1 Zn01 116.5(5) . . ?
O1 Zn01 N1 126.6(2) . . ?
O1 Zn01 N3 106.8(2) . 6_557 ?
N1 Zn01 N3 106.00(18) . 6_557 ?
O1 Zn01 N2 99.39(19) . 5_666 ?
N1 Zn01 N2 107.50(18) . 5_666 ?
N3 Zn01 N2 109.8(2) 6_557 5_666 ?
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
C1 N1 1.331(7) . ?
C1 N4 1.341(8) . ?
C1 N3 1.349(6) . ?
C2 N2 1.305(7) . ?
C2 N3 1.343(7) . ?
C3 C100 1.218(12) . ?
C3 O1 1.290(6) 7_575 ?
C3 O1 1.290(6) . ?
N1 N2 1.388(6) . ?
N1 Zn01 1.990(4) . ?
N2 Zn01 2.019(4) 5_666 ?
N3 Zn01 2.011(4) 6_657 ?
O1 Zn01 1.925(4) . ?
