#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:15:51 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/70/7057035.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_7057035
loop_
_publ_author_name
'Ma, Yujie'
'Xu, Guanhong'
'Wei, Fangdi'
'Cen, Yao'
'Song, Yueyue'
'Shi, Menglan'
'Xu, Xiaoman'
'Sohail, Muhammad'
'Hu, Qin'
_publ_section_title
;
 Fluorescent zinc(ii)-based metal--organic frameworks for nitroaromatics
 sensing
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5162
_journal_paper_doi               10.1039/C7NJ04966H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C24 H32 O20 Zn4'
_chemical_formula_weight         901.97
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive'
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-13 deposited with the CCDC.
2018-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.325(6)
_cell_length_b                   14.325(6)
_cell_length_c                   14.325(6)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.84
_cell_volume                     2940(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6616
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.844
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         2420
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1511P)²+0.6206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1852
_reflns_number_total             2420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04966h2.cif
_cod_data_source_block           20170308wp_0m_sq
_cod_depositor_comments          'Adding full bibliography for 7057035.cif.'
_cod_original_cell_volume        2940(4)
_cod_database_code               7057035
_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   0.722
_shelx_estimated_absorpt_t_max   0.789
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.27838(6) 0.77838(6) 0.72162(6) 0.0546(5) Uani 1 3 d S T P
Zn2 Zn 0.42535(6) 0.92535(6) 0.57465(6) 0.0711(6) Uani 1 3 d S T P
O1 O 0.4236(5) 0.7806(4) 0.5660(4) 0.0735(16) Uani 1 1 d . . .
O2 O 0.3841(4) 0.6984(4) 0.6940(4) 0.0674(15) Uani 1 1 d . . .
O3 O 0.4123(12) 0.9345(10) 0.4321(9) 0.161(5) Uani 1 1 d D U .
H3A H 0.3868 0.8796 0.4086 0.193 Uiso 1 1 calc R U .
O4 O 0.1985(5) 0.6985(5) 0.8015(5) 0.094(4) Uani 1 3 d S T P
H4A H 0.2152 0.6427 0.8144 0.113 Uiso 0.3333 1 d R U P
C1 C 0.4365(5) 0.7166(6) 0.6218(5) 0.0562(15) Uani 1 1 d . . .
C2 C 0.5146(6) 0.6494(6) 0.6047(5) 0.0561(16) Uani 1 1 d . . .
C3 C 0.5740(5) 0.6645(5) 0.5300(5) 0.0533(15) Uani 1 1 d . . .
H3 H 0.5636 0.7145 0.4900 0.064 Uiso 1 1 calc R U .
C4 C 0.4304(17) 1.000(2) 0.356(2) 0.208(9) Uani 1 1 d D U .
H4B H 0.3911 1.0538 0.3629 0.312 Uiso 1 1 calc R U .
H4C H 0.4172 0.9702 0.2973 0.312 Uiso 1 1 calc R U .
H4D H 0.4946 1.0188 0.3574 0.312 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
O2 Zn1 O2 114.97(14) 8_656 11_466
O2 Zn1 O2 114.96(14) 8_656 .
O2 Zn1 O2 114.97(14) 11_466 .
O2 Zn1 O4 103.17(19) 8_656 .
O2 Zn1 O4 103.17(19) 11_466 .
O2 Zn1 O4 103.18(19) . .
O3 Zn2 O3 91.9(7) . 11_466
O3 Zn2 O3 91.9(7) . 8_656
O3 Zn2 O3 91.9(7) 11_466 8_656
O3 Zn2 O1 90.2(5) . .
O3 Zn2 O1 176.5(4) 11_466 .
O3 Zn2 O1 85.3(5) 8_656 .
O3 Zn2 O1 85.3(5) . 11_466
O3 Zn2 O1 90.2(5) 11_466 11_466
O3 Zn2 O1 176.5(4) 8_656 11_466
O1 Zn2 O1 92.7(3) . 11_466
O3 Zn2 O1 176.5(4) . 8_656
O3 Zn2 O1 85.3(5) 11_466 8_656
O3 Zn2 O1 90.2(5) 8_656 8_656
O1 Zn2 O1 92.8(3) . 8_656
O1 Zn2 O1 92.7(3) 11_466 8_656
C1 O1 Zn2 134.7(5) . .
C1 O2 Zn1 119.6(5) . .
C4 O3 Zn2 140.1(18) . .
C4 O3 H3A 110.0 . .
Zn2 O3 H3A 110.0 . .
Zn1 O4 H4A 120.2 . .
O1 C1 O2 125.3(7) . .
O1 C1 C2 119.0(7) . .
O2 C1 C2 115.6(7) . .
C3 C2 C3 119.8(8) . 5
C3 C2 C1 119.1(7) . .
C3 C2 C1 121.0(7) 5 .
C2 C3 C2 120.2(8) . 9
C2 C3 H3 119.9 . .
C2 C3 H3 119.9 9 .
O3 C4 H4B 109.5 . .
O3 C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O3 C4 H4D 109.5 . .
H4B C4 H4D 109.5 . .
H4C C4 H4D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.940(6) 8_656
Zn1 O2 1.940(6) 11_466
Zn1 O2 1.940(6) .
Zn1 O4 1.983(13) .
Zn2 O3 2.055(13) .
Zn2 O3 2.055(13) 11_466
Zn2 O3 2.055(13) 8_656
Zn2 O1 2.078(6) .
Zn2 O1 2.078(6) 11_466
Zn2 O1 2.078(6) 8_656
O1 C1 1.231(10) .
O2 C1 1.303(9) .
O3 C4 1.46(2) .
O3 H3A 0.9300 .
O4 H4A 0.8543 .
C1 C2 1.496(11) .
C2 C3 1.384(11) .
C2 C3 1.396(11) 5
C3 C2 1.396(11) 9
C3 H3 0.9300 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C4 H4D 0.9600 .
