#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:27:03 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/73/7237367.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_7237367
loop_
_publ_author_name
'Zhou, En-Long'
'Qin, Chao'
'Tian, Dan'
'Wang, Xin-Long'
'Yang, Bing-Xiao'
'Huang, Ling'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 A difunctional metal--organic framework with Lewis basic sites
 demonstrating turn-off sensing of Cu2+ and sensitization of Ln3+
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7874
_journal_paper_doi               10.1039/C8TC02425A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C9 H4 N4 O4 Zn'
_chemical_formula_sum            'C9 H4 N4 O4 Zn'
_chemical_formula_weight         297.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.448(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.345(5)
_cell_length_b                   9.502(5)
_cell_length_c                   18.610(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2153.4(15)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11092
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0806
_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)+(0.1982P)²+0.8998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.2790
_reflns_number_gt                2932
_reflns_number_total             3870
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c8tc02425a2.cif
_cod_data_source_block           nn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7237367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2952(5) 0.1920(7) -0.0420(3) 0.0502(15) Uani 1 1 d .
C2 C 0.3896(5) 0.1147(8) -0.0515(3) 0.0530(16) Uani 1 1 d .
H2 H 0.4117 0.1141 -0.0969 0.064 Uiso 1 1 calc R
C3 C 0.4499(5) 0.0400(7) 0.0051(3) 0.0495(15) Uani 1 1 d .
C4 C 0.4138(5) 0.0412(7) 0.0727(3) 0.0507(16) Uani 1 1 d .
H4 H 0.4521 -0.0099 0.1113 0.061 Uiso 1 1 calc R
C5 C 0.3213(5) 0.1177(7) 0.0828(3) 0.0488(15) Uani 1 1 d .
C6 C 0.2635(5) 0.1941(8) 0.0255(3) 0.0543(16) Uani 1 1 d .
H6 H 0.2029 0.2471 0.0327 0.065 Uiso 1 1 calc R
C7 C 0.2843(5) 0.1139(8) 0.1562(3) 0.0526(16) Uani 1 1 d .
C8 C 0.2289(6) 0.2674(8) -0.1042(3) 0.0572(18) Uani 1 1 d .
N2 N 0.0888(4) -0.0369(5) 0.2601(3) 0.0451(11) Uani 1 1 d .
C9 C -0.0097(6) -0.0794(7) 0.2498(4) 0.0573(19) Uani 1 1 d .
N1 N 0.1465(7) -0.1500(8) 0.2786(10) 0.165(6) Uani 1 1 d .
H1 H 0.2168 -0.1524 0.2904 0.198 Uiso 1 1 calc R
O1 O 0.3331(5) 0.0401(7) 0.2050(3) 0.0881(19) Uani 1 1 d .
O2 O 0.2007(4) 0.1854(5) 0.1625(2) 0.0540(11) Uani 1 1 d .
O3 O 0.1475(6) 0.3343(7) -0.0947(3) 0.105(3) Uani 1 1 d .
O4 O 0.2592(4) 0.2579(5) -0.1657(2) 0.0596(13) Uani 1 1 d .
Zn1 Zn 0.15512(5) 0.15629(7) 0.25726(3) 0.0390(3) Uani 1 1 d .
N4 N -0.0204(4) -0.2150(6) 0.2545(3) 0.0496(13) Uani 1 1 d .
N3 N 0.0821(7) -0.2580(8) 0.2764(7) 0.145(5) Uani 1 1 d .
H3 H -0.049(6) -0.015(8) 0.240(4) 0.06(2) Uiso 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'
H H 0.0000 0.0000 '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
C6 C1 C2 119.0(6) . .
C6 C1 C8 120.1(5) . .
C2 C1 C8 120.9(5) . .
C3 C2 C1 121.6(5) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 118.0(5) . .
C2 C3 C3 121.3(6) . 3_655
C4 C3 C3 120.7(6) . 3_655
C5 C4 C3 120.9(5) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C6 C5 C4 119.9(5) . .
C6 C5 C7 121.0(5) . .
C4 C5 C7 119.1(5) . .
C1 C6 C5 120.5(6) . .
C1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
O1 C7 O2 123.4(6) . .
O1 C7 C5 120.0(6) . .
O2 C7 C5 116.5(6) . .
O3 C8 O4 122.6(6) . .
O3 C8 C1 119.8(6) . .
O4 C8 C1 117.6(5) . .
C9 N2 N1 104.3(6) . .
C9 N2 Zn1 132.2(5) . .
N1 N2 Zn1 123.4(5) . .
N2 C9 N4 114.3(6) . .
N2 C9 H3 109(6) . .
N4 C9 H3 137(6) . .
N3 N1 N2 109.8(7) . .
N3 N1 H1 125.1 . .
N2 N1 H1 125.1 . .
C7 O2 Zn1 111.7(4) . .
C8 O4 Zn1 112.4(4) . 4_565
O4 Zn1 O2 110.69(19) 4_566 .
O4 Zn1 N2 125.9(2) 4_566 .
O2 Zn1 N2 109.3(2) . .
O4 Zn1 N4 104.8(2) 4_566 2
O2 Zn1 N4 99.6(2) . 2
N2 Zn1 N4 102.7(2) . 2
C9 N4 N3 102.9(6) . .
C9 N4 Zn1 132.4(5) . 2_545
N3 N4 Zn1 124.5(5) . 2_545
N1 N3 N4 108.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.376(8) .
C1 C2 1.413(9) .
C1 C8 1.487(8) .
C2 C3 1.382(8) .
C2 H2 0.9300 .
C3 C4 1.402(7) .
C3 C3 1.492(11) 3_655
C4 C5 1.392(8) .
C4 H4 0.9300 .
C5 C6 1.387(9) .
C5 C7 1.510(8) .
C6 H6 0.9300 .
C7 O1 1.225(8) .
C7 O2 1.258(8) .
C8 O3 1.227(8) .
C8 O4 1.264(7) .
N2 C9 1.265(8) .
N2 N1 1.304(9) .
N2 Zn1 2.015(5) .
C9 N4 1.300(9) .
C9 H3 0.78(8) .
N1 N3 1.294(10) .
N1 H1 0.8600 .
O2 Zn1 1.956(4) .
O4 Zn1 1.940(4) 4_565
Zn1 O4 1.940(4) 4_566
Zn1 N4 2.047(5) 2
N4 N3 1.328(9) .
N4 Zn1 2.047(5) 2_545
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
C6 C1 C2 C3 0.8(12) . .
C8 C1 C2 C3 -177.7(7) . .
C1 C2 C3 C4 0.9(11) . .
C1 C2 C3 C3 -179.3(8) . 3_655
C2 C3 C4 C5 -1.3(11) . .
C3 C3 C4 C5 178.9(8) 3_655 .
C3 C4 C5 C6 0.1(11) . .
C3 C4 C5 C7 179.0(6) . .
C2 C1 C6 C5 -2.1(11) . .
C8 C1 C6 C5 176.4(7) . .
C4 C5 C6 C1 1.7(11) . .
C7 C5 C6 C1 -177.2(7) . .
C6 C5 C7 O1 176.3(8) . .
C4 C5 C7 O1 -2.7(11) . .
C6 C5 C7 O2 -1.4(10) . .
C4 C5 C7 O2 179.7(7) . .
C6 C1 C8 O3 1.8(12) . .
C2 C1 C8 O3 -179.7(8) . .
C6 C1 C8 O4 -177.4(7) . .
C2 C1 C8 O4 1.0(11) . .
N1 N2 C9 N4 -5.2(11) . .
Zn1 N2 C9 N4 178.3(4) . .
C9 N2 N1 N3 2.3(16) . .
Zn1 N2 N1 N3 179.2(9) . .
O1 C7 O2 Zn1 -2.9(10) . .
C5 C7 O2 Zn1 174.7(5) . .
O3 C8 O4 Zn1 -5.9(10) . 4_565
C1 C8 O4 Zn1 173.4(5) . 4_565
C7 O2 Zn1 O4 70.6(5) . 4_566
C7 O2 Zn1 N2 -72.2(5) . .
C7 O2 Zn1 N4 -179.4(5) . 2
C9 N2 Zn1 O4 126.4(6) . 4_566
N1 N2 Zn1 O4 -49.6(11) . 4_566
C9 N2 Zn1 O2 -97.9(7) . .
N1 N2 Zn1 O2 86.1(10) . .
C9 N2 Zn1 N4 7.2(7) . 2
N1 N2 Zn1 N4 -168.8(10) . 2
N2 C9 N4 N3 5.9(9) . .
N2 C9 N4 Zn1 -179.4(5) . 2_545
N2 N1 N3 N4 1.2(18) . .
C9 N4 N3 N1 -4.0(14) . .
Zn1 N4 N3 N1 -179.3(10) 2_545 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.015 -0.017 0.004 1290 379 ' '
