#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:56:58 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/91/7059179.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_7059179
loop_
_publ_author_name
'Saha, Debraj'
'Gayen, Saikat'
'Maity, Tanmoy'
'Frontera, Antonio'
'Ortega-Castro, Joaquín'
'Leus, Karen'
'Wang, Guangbo'
'Van Der Voort, Pascal'
'Brandão, Paula'
'Koner, Subratanath'
_publ_section_title
;
 Combined experimental and computational studies on preferential CO2
 adsorption over a zinc-based porous framework solid
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1806
_journal_page_last               1816
_journal_paper_doi               10.1039/C9NJ04154K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C11 H9 N3 O8 Zn2'
_chemical_formula_weight         441.95
_chemical_properties_physical    Air-sensitive
_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_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-16 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.370(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.8941(17)
_cell_length_b                   11.2210(7)
_cell_length_c                   16.7025(11)
_cell_measurement_temperature    180(2)
_cell_volume                     3410.0(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_min         2.468
_exptl_absorpt_coefficient_mu    2.855
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0632
_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)+(0.0803P)²+53.8368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3045
_reflns_number_total             4204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04154k2.cif
_cod_data_source_block           f
_cod_depositor_comments
;Adding full bibliography for 7059179.cif.

 Adding full bibliography for 7059179.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059179
_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   0.524
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2013-4
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
Zn1 Zn 0.23548(4) 0.28239(6) 0.08962(5) 0.0216(2) Uani 1 1 d . . .
Zn2 Zn 0.25588(5) -0.00152(7) 0.20091(6) 0.0306(3) Uani 1 1 d . . .
O1 O 0.2143(3) 0.1810(4) 0.1720(3) 0.0263(10) Uani 1 1 d . . .
O2 O 0.1966(3) 0.3326(4) 0.2416(4) 0.0277(10) Uani 1 1 d . . .
C3 C 0.2095(3) 0.2262(5) 0.2376(5) 0.0198(12) Uani 1 1 d . . .
C4 C 0.2207(4) 0.1394(5) 0.3119(5) 0.0222(13) Uani 1 1 d . . .
N5 N 0.2397(3) 0.0271(5) 0.3052(4) 0.0238(12) Uani 1 1 d . . .
N6 N 0.2450(3) -0.0401(5) 0.3756(4) 0.0237(11) Uani 1 1 d . . .
C7 C 0.2294(4) 0.0307(5) 0.4269(5) 0.0246(14) Uani 1 1 d . . .
C8 C 0.2144(4) 0.1470(5) 0.3897(5) 0.0250(14) Uani 1 1 d . . .
H8 H 0.2028 0.2145 0.4119 0.030 Uiso 1 1 calc R U .
C9 C 0.2315(4) -0.0260(5) 0.5076(5) 0.0234(13) Uani 1 1 d . . .
O10 O 0.2233(3) 0.0372(4) 0.5624(4) 0.0335(12) Uani 1 1 d . . .
O11 O 0.2415(3) -0.1402(4) 0.5160(3) 0.0245(10) Uani 1 1 d . . .
O12 O 0.3491(3) 0.2539(4) 0.2139(4) 0.0342(11) Uani 1 1 d . . .
O13 O 0.3575(3) 0.0619(4) 0.2575(4) 0.0389(12) Uani 1 1 d . . .
C14 C 0.3839(4) 0.1634(6) 0.2636(5) 0.0286(14) Uani 1 1 d . . .
C15 C 0.4657(4) 0.1747(6) 0.3378(5) 0.0270(14) Uani 1 1 d . . .
C16 C 0.5089(5) 0.0815(8) 0.3961(9) 0.066(3) Uani 1 1 d . . .
H16 H 0.4872 0.0067 0.3906 0.079 Uiso 1 1 calc R U .
C17 C 0.5851(5) 0.0958(8) 0.4641(9) 0.068(3) Uani 1 1 d . . .
H17 H 0.6142 0.0292 0.5035 0.081 Uiso 1 1 calc R U .
N18 N 0.6187(3) 0.1971(5) 0.4760(4) 0.0269(12) Uani 1 1 d . . .
C19 C 0.5762(5) 0.2873(8) 0.4200(8) 0.063(3) Uani 1 1 d . . .
H19 H 0.5989 0.3618 0.4278 0.075 Uiso 1 1 calc R U .
C20 C 0.5006(5) 0.2796(8) 0.3503(8) 0.060(3) Uani 1 1 d . . .
H20 H 0.4729 0.3474 0.3113 0.072 Uiso 1 1 calc R U .
O21 O 0.1397(6) -0.0950(11) 0.1261(8) 0.122(4) Uani 1 1 d . . .
O100 O 0.4176(15) -0.140(3) 0.186(2) 0.171(12) Uani 0.5 1 d . . P
O200 O 0.0992(13) -0.271(2) -0.016(2) 0.144(10) Uani 0.5 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N6 Zn1 O1 116.57(18) 4 .
N6 Zn1 O11 146.84(18) 4 6
O1 Zn1 O11 95.70(17) . 6
N6 Zn1 O12 86.7(2) 4 .
O1 Zn1 O12 84.83(19) . .
O11 Zn1 O12 88.93(19) 6 .
N6 Zn1 N18 94.9(2) 4 8_455
O1 Zn1 N18 88.8(2) . 8_455
O11 Zn1 N18 93.1(2) 6 8_455
O12 Zn1 N18 173.4(2) . 8_455
N6 Zn1 O11 74.80(17) 4 4
O1 Zn1 O11 168.58(16) . 4
O11 Zn1 O11 72.89(18) 6 4
O12 Zn1 O11 95.21(18) . 4
N18 Zn1 O11 91.35(19) 8_455 4
O10 Zn2 N5 154.1(2) 6 .
O10 Zn2 O13 97.2(2) 6 .
N5 Zn2 O13 107.5(2) . .
O10 Zn2 O2 94.48(19) 6 4_545
N5 Zn2 O2 93.63(19) . 4_545
O13 Zn2 O2 88.2(2) . 4_545
O10 Zn2 O1 97.26(19) 6 .
N5 Zn2 O1 75.96(18) . .
O13 Zn2 O1 89.79(19) . .
O2 Zn2 O1 168.25(17) 4_545 .
O10 Zn2 O21 77.9(3) 6 .
N5 Zn2 O21 78.0(3) . .
O13 Zn2 O21 173.1(4) . .
O2 Zn2 O21 87.3(3) 4_545 .
O1 Zn2 O21 95.7(3) . .
C3 O1 Zn1 122.3(4) . .
C3 O1 Zn2 116.0(4) . .
Zn1 O1 Zn2 114.71(19) . .
C3 O2 Zn2 144.3(5) . 4
O2 C3 O1 125.4(6) . .
O2 C3 C4 121.0(5) . .
O1 C3 C4 113.6(5) . .
N5 C4 C8 110.6(5) . .
N5 C4 C3 116.5(5) . .
C8 C4 C3 133.0(5) . .
N6 N5 C4 108.3(5) . .
N6 N5 Zn2 134.7(4) . .
C4 N5 Zn2 117.0(4) . .
N5 N6 C7 107.7(5) . .
N5 N6 Zn1 133.3(4) . 4_545
C7 N6 Zn1 118.9(4) . 4_545
N6 C7 C8 110.6(5) . .
N6 C7 C9 116.7(5) . .
C8 C7 C9 132.7(5) . .
C4 C8 C7 102.8(5) . .
C4 C8 H8 128.6 . .
C7 C8 H8 128.6 . .
O10 C9 O11 125.1(6) . .
O10 C9 C7 119.2(5) . .
O11 C9 C7 115.7(5) . .
C9 O10 Zn2 127.9(4) . 6_556
C9 O11 Zn1 139.1(4) . 6_556
C9 O11 Zn1 113.6(4) . 4_545
Zn1 O11 Zn1 107.12(18) 6_556 4_545
C14 O12 Zn1 132.3(5) . .
C14 O13 Zn2 135.1(5) . .
O12 C14 O13 126.9(7) . .
O12 C14 C15 117.1(6) . .
O13 C14 C15 116.1(6) . .
C16 C15 C20 116.7(7) . .
C16 C15 C14 121.9(7) . .
C20 C15 C14 121.4(7) . .
C15 C16 C17 119.9(8) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
N18 C17 C16 123.3(8) . .
N18 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C17 N18 C19 116.3(7) . .
C17 N18 Zn1 121.6(5) . 8_556
C19 N18 Zn1 122.0(5) . 8_556
N18 C19 C20 123.8(8) . .
N18 C19 H19 118.1 . .
C20 C19 H19 118.1 . .
C15 C20 C19 120.0(8) . .
C15 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N6 2.047(5) 4
Zn1 O1 2.057(4) .
Zn1 O11 2.070(4) 6
Zn1 O12 2.150(5) .
Zn1 N18 2.154(6) 8_455
Zn1 O11 2.295(4) 4
Zn2 O10 1.994(5) 6
Zn2 N5 2.015(5) .
Zn2 O13 2.035(5) .
Zn2 O2 2.075(4) 4_545
Zn2 O1 2.185(4) .
Zn2 O21 2.387(10) .
O1 C3 1.271(7) .
O2 C3 1.241(7) .
O2 Zn2 2.075(4) 4
C3 C4 1.472(8) .
C4 N5 1.359(8) .
C4 C8 1.394(8) .
N5 N6 1.338(7) .
N6 C7 1.366(7) .
N6 Zn1 2.047(5) 4_545
C7 C8 1.395(8) .
C7 C9 1.466(8) .
C8 H8 0.9500 .
C9 O10 1.258(7) .
C9 O11 1.295(7) .
O10 Zn2 1.994(5) 6_556
O11 Zn1 2.070(4) 6_556
O11 Zn1 2.295(4) 4_545
O12 C14 1.246(8) .
O13 C14 1.264(8) .
C14 C15 1.497(10) .
C15 C16 1.361(11) .
C15 C20 1.366(10) .
C16 C17 1.399(13) .
C16 H16 0.9500 .
C17 N18 1.318(10) .
C17 H17 0.9500 .
N18 C19 1.320(10) .
N18 Zn1 2.154(6) 8_556
C19 C20 1.384(13) .
C19 H19 0.9500 .
C20 H20 0.9500 .
