#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:28:27 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558507.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_1558507
loop_
_publ_author_name
'Hussain, MD. Waseem'
'Bhardwaj, Vipin'
'Giri, Arkaprabha'
'Chande, Ajit'
'Patra, Abhijit'
_publ_section_title
;
 Multifunctional ionic porous frameworks for CO2 conversion and combating
 microbes
;
_journal_issue                   30
_journal_name_full               'Chemical Science'
_journal_page_first              7910
_journal_page_last               7920
_journal_paper_doi               10.1039/D0SC01658F
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C24 H26 Cl N7 O'
_chemical_formula_weight         463.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc240qqm
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.494(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6917(2)
_cell_length_b                   15.6895(5)
_cell_length_c                   17.8706(6)
_cell_measurement_reflns_used    4446
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.33
_cell_volume                     2388.11(12)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0501
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.741
_diffrn_reflns_theta_min         1.743
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         7340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²+1.0431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4506
_reflns_number_total             7340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01658f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 1558507.cif.

 Adding full bibliography for 1558507.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558507
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_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_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
Cl1 Cl 0.57968(7) 0.45615(4) 0.63321(3) 0.03447(17) Uani 1 1 d . . . . .
N4 N -0.0310(2) 0.79808(12) 1.08457(10) 0.0283(4) Uani 1 1 d . . . . .
O3 O 0.7098(2) 0.94462(13) 0.00382(11) 0.0417(5) Uani 1 1 d . . . . .
H3B H 0.689(4) 0.964(2) 0.041(2) 0.072(12) Uiso 1 1 d . . . . .
H3C H 0.613001 0.946099 -0.038(2) 0.098(14) Uiso 1 1 d . . . . .
C3 C 0.8188(3) 0.57440(19) 1.02039(14) 0.0408(6) Uani 1 1 d . . . . .
H3 H 0.899319 0.535536 1.036612 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6787(4) 0.5648(2) 1.04418(17) 0.0524(8) Uani 1 1 d . . . . .
H26 H 0.663974 0.518912 1.074968 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5608(3) 0.62308(18) 1.02232(16) 0.0478(7) Uani 1 1 d . . . . .
H5 H 0.466050 0.616204 1.038256 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5806(3) 0.69134(15) 0.97736(12) 0.0289(5) Uani 1 1 d . . . . .
N3 N 0.1061(2) 0.79095(13) 1.05661(10) 0.0315(4) Uani 1 1 d . . . . .
H3A H 0.182474 0.759006 1.078299 0.038 Uiso 1 1 calc R U . . .
C8 C -0.0337(3) 0.75098(15) 1.14391(13) 0.0317(5) Uani 1 1 d . . . . .
H8 H 0.055325 0.720330 1.166065 0.038 Uiso 1 1 calc R U . . .
C9 C -0.1745(3) 0.74544(15) 1.17632(13) 0.0316(5) Uani 1 1 d . . . . .
C10 C -0.1766(3) 0.68556(16) 1.23478(14) 0.0372(6) Uani 1 1 d . . . . .
H10 H -0.087245 0.653865 1.254333 0.045 Uiso 1 1 calc R U . . .
C11 C -0.3121(3) 0.67407(16) 1.26300(15) 0.0401(6) Uani 1 1 d . . . . .
H11 H -0.313659 0.634539 1.301611 0.048 Uiso 1 1 calc R U . . .
C12 C -0.4452(3) 0.72109(17) 1.23410(15) 0.0417(6) Uani 1 1 d . . . . .
H12 H -0.536562 0.712543 1.252766 0.050 Uiso 1 1 calc R U . . .
C18 C -0.2515(3) 1.12720(18) 0.70866(15) 0.0397(6) Uani 1 1 d . . . . .
H18 H -0.343532 1.156606 0.688909 0.048 Uiso 1 1 calc R U . . .
C19 C -0.1257(3) 1.13114(17) 0.67252(15) 0.0409(6) Uani 1 1 d . . . . .
H19 H -0.131828 1.163416 0.628369 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0107(3) 1.08633(18) 0.70275(16) 0.0441(6) Uani 1 1 d . . . . .
H20 H 0.095409 1.088874 0.678173 0.053 Uiso 1 1 calc R U . . .
C2 C 0.8421(3) 0.63955(17) 0.97363(14) 0.0375(6) Uani 1 1 d . . . . .
H2 H 0.936470 0.644581 0.956994 0.045 Uiso 1 1 calc R U . . .
C1 C 0.7209(3) 0.69917(17) 0.95090(14) 0.0359(6) Uani 1 1 d . . . . .
H1 H 0.734001 0.743666 0.918357 0.043 Uiso 1 1 calc R U . . .
C14 C -0.3085(3) 0.79284(16) 1.14894(14) 0.0360(6) Uani 1 1 d . . . . .
H14 H -0.307593 0.833183 1.110904 0.043 Uiso 1 1 calc R U . . .
C13 C -0.4426(3) 0.78099(18) 1.17726(15) 0.0432(6) Uani 1 1 d . . . . .
H13 H -0.531801 0.813136 1.158342 0.052 Uiso 1 1 calc R U . . .
N7 N 0.2161(3) 0.61455(15) 0.10984(14) 0.0465(6) Uani 1 1 d . . . . .
C7 C 0.4603(3) 0.75724(15) 0.95484(13) 0.0319(5) Uani 1 1 d . . . . .
H7 H 0.471940 0.796360 0.917260 0.038 Uiso 1 1 calc R U . . .
N2 N 0.3405(2) 0.76201(12) 0.98566(10) 0.0282(4) Uani 1 1 d . . . . .
N1 N 0.2343(2) 0.82539(13) 0.95917(11) 0.0318(4) Uani 1 1 d . . . . .
H1A H 0.245739 0.856887 0.921278 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1134(3) 0.83687(14) 0.99347(12) 0.0272(5) Uani 1 1 d . . . . .
N5 N 0.0012(2) 0.89247(12) 0.96783(10) 0.0303(4) Uani 1 1 d . . . . .
H5A H -0.074996 0.901761 0.990974 0.036 Uiso 1 1 calc R U . . .
N6 N 0.0140(2) 0.93570(12) 0.90007(10) 0.0272(4) Uani 1 1 d . . . . .
C15 C -0.0991(3) 0.98603(15) 0.87497(12) 0.0295(5) Uani 1 1 d . . . . .
H15 H -0.180199 0.992050 0.901540 0.035 Uiso 1 1 calc R U . . .
C16 C -0.1031(3) 1.03486(14) 0.80433(12) 0.0289(5) Uani 1 1 d . . . . .
C17 C -0.2400(3) 1.07873(16) 0.77519(14) 0.0337(5) Uani 1 1 d . . . . .
H17 H -0.324434 1.075971 0.799885 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0233(3) 1.03840(16) 0.76807(14) 0.0365(6) Uani 1 1 d . . . . .
H21 H 0.115275 1.008829 0.787565 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2963(3) 0.56165(16) 0.13871(14) 0.0341(5) Uani 1 1 d . . . . .
C24 C 0.4033(3) 0.49603(17) 0.17395(13) 0.0353(5) Uani 1 1 d . . . . .
H24A H 0.395566 0.447646 0.140532 0.053 Uiso 1 1 calc R U . . .
H24B H 0.376580 0.479222 0.221427 0.053 Uiso 1 1 calc R U . . .
H24C H 0.508705 0.517632 0.183314 0.053 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'
Cl Cl 0.1484 0.1585 '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
C8 N4 N3 113.96(19) . . ?
H3B O3 H3C 109(3) . . ?
C2 C3 C26 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C26 C3 H3 119.3 . . ?
C5 C26 C3 119.7(3) . . ?
C5 C26 H26 120.1 . . ?
C3 C26 H26 120.1 . . ?
C26 C5 C6 121.0(3) . . ?
C26 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C7 123.1(2) . . ?
C1 C6 C7 117.8(2) . . ?
C27 N3 N4 116.44(19) . . ?
C27 N3 H3A 121.8 . . ?
N4 N3 H3A 121.8 . . ?
N4 C8 C9 120.8(2) . . ?
N4 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C14 C9 C10 119.0(2) . . ?
C14 C9 C8 122.7(2) . . ?
C10 C9 C8 118.1(2) . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 119.3(2) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C13 C14 C9 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N2 C7 C6 121.4(2) . . ?
N2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 N2 N1 116.38(19) . . ?
C27 N1 N2 118.49(19) . . ?
C27 N1 H1A 120.8 . . ?
N2 N1 H1A 120.8 . . ?
N5 C27 N1 121.8(2) . . ?
N5 C27 N3 119.18(19) . . ?
N1 C27 N3 119.1(2) . . ?
C27 N5 N6 115.82(17) . . ?
C27 N5 H5A 122.1 . . ?
N6 N5 H5A 122.1 . . ?
C15 N6 N5 114.41(18) . . ?
N6 C15 C16 120.7(2) . . ?
N6 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C21 120.5(2) . . ?
C17 C16 C15 117.0(2) . . ?
C21 C16 C15 122.5(2) . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C20 C21 C16 118.9(2) . . ?
C20 C21 H21 120.5 . . ?
C16 C21 H21 120.5 . . ?
N7 C25 C24 177.6(3) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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
N4 C8 1.297(3) . ?
N4 N3 1.385(2) . ?
O3 H3B 0.79(4) . ?
O3 H3C 1.00(2) . ?
C3 C2 1.361(4) . ?
C3 C26 1.376(4) . ?
C3 H3 0.9300 . ?
C26 C5 1.371(4) . ?
C26 H26 0.9300 . ?
C5 C6 1.370(3) . ?
C5 H5 0.9300 . ?
C6 C1 1.398(3) . ?
C6 C7 1.468(3) . ?
N3 C27 1.351(3) . ?
N3 H3A 0.8600 . ?
C8 C9 1.457(3) . ?
C8 H8 0.9300 . ?
C9 C14 1.387(3) . ?
C9 C10 1.408(3) . ?
C10 C11 1.381(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C18 C19 1.378(4) . ?
C18 C17 1.398(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(3) . ?
C20 H20 0.9300 . ?
C2 C1 1.407(4) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C14 C13 1.373(3) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
N7 C25 1.139(3) . ?
C7 N2 1.274(3) . ?
C7 H7 0.9300 . ?
N2 N1 1.375(3) . ?
N1 C27 1.330(3) . ?
N1 H1A 0.8600 . ?
C27 N5 1.321(3) . ?
N5 N6 1.412(3) . ?
N5 H5A 0.8600 . ?
N6 C15 1.271(3) . ?
C15 C16 1.471(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 C21 1.383(3) . ?
C17 H17 0.9300 . ?
C21 H21 0.9300 . ?
C25 C24 1.445(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
