#------------------------------------------------------------------------------
#$Date: 2024-05-31 03:19:03 +0200 (Fri 31 de May de 2024) $
#$Revision: 292126 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/87/7248759.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_7248759
loop_
_publ_author_name
'Sun, Yihui'
'Zhang, Hui'
'Lv, Yan'
'An, Shengli'
'Wang, Ruifen'
_publ_section_title
;
 ZIF-8/g-C3N4 photocatalysts: enhancing CO2 reduction through improved
 adsorption and photocatalytic performance
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              17498
_journal_page_last               17506
_journal_paper_doi               10.1039/D4RA02548B
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C24 H30 N12 O4 Zn3'
_chemical_formula_weight         746.7
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccy0cy7
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-01-24 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8509(3)
_cell_length_b                   16.8509(3)
_cell_length_c                   16.8509(3)
_cell_measurement_temperature    296(2)
_cell_volume                     4784.86(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11078
_diffrn_reflns_theta_full        53.91
_diffrn_reflns_theta_max         53.91
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  0.6864
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.098
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                570
_reflns_number_total             573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ra02548b2.cif
_cod_data_source_block           zif8_100k_0m
_cod_original_sg_symbol_H-M      I-43m
_cod_database_code               7248759
loop_
_symmetry_equiv_pos_as_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+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.2500 0.0503(9) Uani 1 4 d S . .
C3 C 0.6240(3) 0.0053(10) 0.3760(3) 0.049(2) Uani 1 2 d S . .
N1 N 0.5883(4) -0.0357(3) 0.3173(4) 0.0529(14) Uani 1 1 d . . .
C1 C 0.6276(5) -0.1088(4) 0.3160(6) 0.063(2) Uani 1 1 d . . .
H1 H 0.6165 -0.1506 0.2817 0.076 Uiso 1 1 calc R . .
C4 C 0.5985(6) 0.0861(6) 0.4015(6) 0.062(3) Uani 1 2 d S . .
H4A H 0.5570 0.1047 0.3672 0.093 Uiso 0.50 1 calc PR . .
H4B H 0.6428 0.1218 0.3988 0.093 Uiso 0.50 1 calc PR . .
H4C H 0.5791 0.0839 0.4551 0.093 Uiso 0.50 1 calc PR . .
O1 O 0.6920(11) 0.6920(11) 0.3080(11) 0.126(8) Uani 1 6 d S . .
O2 O 0.816(3) 0.816(3) 0.184(3) 0.51(9) Uani 1 6 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0507(9) 0.0507(9) 0.0496(11) 0.000 0.000 0.000
C3 0.053(3) 0.041(5) 0.053(3) -0.001(4) 0.005(4) 0.001(4)
N1 0.056(3) 0.049(3) 0.054(3) -0.002(3) -0.007(3) 0.001(3)
C1 0.071(5) 0.046(4) 0.071(5) -0.009(4) -0.017(4) 0.007(4)
C4 0.064(4) 0.057(6) 0.064(4) -0.005(4) -0.010(6) 0.005(4)
O1 0.126(8) 0.126(8) 0.126(8) -0.011(9) -0.011(9) 0.011(9)
O2 0.51(9) 0.51(9) 0.51(9) 0.11(7) 0.11(7) -0.11(7)
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'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jp303907p 2012
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 N1 109.5(2) . 39 ?
N1 Zn1 N1 109.5(2) . 40_545 ?
N1 Zn1 N1 109.5(4) 39 40_545 ?
N1 Zn1 N1 109.5(4) . 2_655 ?
N1 Zn1 N1 109.5(2) 39 2_655 ?
N1 Zn1 N1 109.5(2) 40_545 2_655 ?
N1 C3 N1 113.1(12) . 23_656 ?
N1 C3 C4 123.4(6) . . ?
N1 C3 C4 123.4(6) 23_656 . ?
C3 N1 C1 104.6(9) . . ?
C3 N1 Zn1 127.2(7) . . ?
C1 N1 Zn1 128.2(6) . . ?
C1 C1 N1 108.8(5) 23_656 . ?
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 1.966(6) . ?
Zn1 N1 1.966(6) 39 ?
Zn1 N1 1.966(6) 40_545 ?
Zn1 N1 1.966(6) 2_655 ?
C3 N1 1.347(10) . ?
C3 N1 1.347(10) 23_656 ?
C3 C4 1.49(2) . ?
N1 C1 1.399(10) . ?
C1 C1 1.344(16) 23_656 ?
