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#$Date: 2020-09-06 00:13:48 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518018.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_4518018
loop_
_publ_author_name
'Dutta, Subhajit'
'Samanta, Partha'
'Joarder, Biplab'
'Let, Sumanta'
'Mahato, Debanjan'
'Babarao, Ravichandar'
'Ghosh, Sujit K.'
_publ_section_title
;
 A Water-Stable Cationic Metal-Organic Framework with Hydrophobic Pore
 Surfaces as an Efficient Scavenger of Oxo-Anion Pollutants from Water.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c13563
_journal_year                    2020
_chemical_formula_sum            'C66 H48 N12 Ni'
_chemical_formula_weight         1067.87
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.595(10)
_cell_length_b                   18.595(10)
_cell_length_c                   23.048(19)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.22
_cell_measurement_theta_min      2.65
_cell_volume                     6902(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100 CMOS chip'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1544
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30009
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.073
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'Micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.0258
_exptl_absorpt_correction_T_min  0.0093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trigonal
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.2170
_refine_ls_R_factor_gt           0.1330
_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)+(0.1310P)²+10.0361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3093
_refine_ls_wR_factor_ref         0.3549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1225
_reflns_number_total             2681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c13563_si_002.cif
_cod_data_source_block           iMOF2C
_cod_original_cell_volume        6902(9)
_cod_database_code               4518018
_shelx_shelxl_version_number     2018/1
_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ni01 Ni 0.666667 0.333333 0.333333 0.1151(14) Uani 1 6 d S T P . .
N1 N 0.5879(3) 0.3558(3) 0.3858(4) 0.111(3) Uani 1 1 d . . . . .
N2 N 0.5127(3) 0.4083(3) 0.4174(4) 0.109(3) Uani 1 1 d . . . . .
C4 C 0.4760(4) 0.4607(4) 0.4205(5) 0.119(3) Uani 1 1 d . . . . .
C3 C 0.5659(4) 0.4148(4) 0.3795(4) 0.113(3) Uani 1 1 d . . . . .
H3 H 0.587147 0.455503 0.350881 0.135 Uiso 1 1 calc R U . . .
C7 C 0.4083(4) 0.5637(4) 0.4239(5) 0.128(4) Uani 1 1 d . . . . .
C10 C 0.3692(4) 0.6157(4) 0.4238(5) 0.121(4) Uani 1 1 d . . . . .
C11 C 0.2841(4) 0.5816(5) 0.4229(5) 0.137(4) Uani 1 1 d . . . . .
H8 H 0.250580 0.524149 0.421581 0.164 Uiso 1 1 calc R U . . .
C2 C 0.4942(5) 0.3428(5) 0.4516(5) 0.126(3) Uani 1 1 d . . . . .
H2 H 0.457123 0.323164 0.482460 0.151 Uiso 1 1 calc R U . . .
C1 C 0.5426(5) 0.3109(5) 0.4307(5) 0.120(3) Uani 1 1 d . . . . .
H1 H 0.543322 0.264860 0.445834 0.144 Uiso 1 1 calc R U . . .
C9 C 0.4029(4) 0.4339(5) 0.4485(5) 0.147(4) Uani 1 1 d . . . . .
H7 H 0.376303 0.382428 0.466723 0.177 Uiso 1 1 calc R U . . .
C8 C 0.3681(5) 0.4857(5) 0.4492(5) 0.140(4) Uani 1 1 d . . . . .
H6 H 0.317075 0.467311 0.467174 0.168 Uiso 1 1 calc R U . . .
C6 C 0.4830(5) 0.5886(5) 0.3976(5) 0.149(4) Uani 1 1 d . . . . .
H5 H 0.511581 0.641313 0.381134 0.178 Uiso 1 1 calc R U . . .
C5 C 0.5169(5) 0.5381(5) 0.3949(5) 0.146(4) Uani 1 1 d . . . . .
H4 H 0.567058 0.555758 0.375830 0.175 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'
Ni Ni 0.3393 1.1124 '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
N1 Ni01 N1 90.0(3) . 17 ?
N1 Ni01 N1 90.1(3) . 2_655 ?
N1 Ni01 N1 180.0 17 2_655 ?
N1 Ni01 N1 90.1(3) . 3_665 ?
N1 Ni01 N1 89.9(3) 17 3_665 ?
N1 Ni01 N1 90.1(3) 2_655 3_665 ?
N1 Ni01 N1 90.0(3) . 18_545 ?
N1 Ni01 N1 90.1(3) 17 18_545 ?
N1 Ni01 N1 89.9(3) 2_655 18_545 ?
N1 Ni01 N1 180.0 3_665 18_545 ?
N1 Ni01 N1 180.0 . 16_655 ?
N1 Ni01 N1 90.0(3) 17 16_655 ?
N1 Ni01 N1 89.9(3) 2_655 16_655 ?
N1 Ni01 N1 89.9(3) 3_665 16_655 ?
N1 Ni01 N1 90.0(3) 18_545 16_655 ?
C1 N1 C3 103.9(7) . . ?
C1 N1 Ni01 127.4(5) . . ?
C3 N1 Ni01 128.5(7) . . ?
C3 N2 C2 108.8(6) . . ?
C3 N2 C4 125.0(8) . . ?
C2 N2 C4 126.1(8) . . ?
C9 C4 C5 121.0(7) . . ?
C9 C4 N2 120.1(7) . . ?
C5 C4 N2 118.9(7) . . ?
N2 C3 N1 112.4(8) . . ?
N2 C3 H3 123.8 . . ?
N1 C3 H3 123.8 . . ?
C6 C7 C8 117.9(7) . . ?
C6 C7 C10 121.9(7) . . ?
C8 C7 C10 120.2(7) . . ?
C11 C10 C11 117.8(7) . 2_665 ?
C11 C10 C7 121.9(6) . . ?
C11 C10 C7 120.3(6) 2_665 . ?
C10 C11 C10 122.2(7) . 3_565 ?
C10 C11 H8 118.9 . . ?
C10 C11 H8 118.9 3_565 . ?
N2 C2 C1 105.0(8) . . ?
N2 C2 H2 127.5 . . ?
C1 C2 H2 127.5 . . ?
N1 C1 C2 110.0(7) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
C4 C9 C8 118.4(8) . . ?
C4 C9 H7 120.8 . . ?
C8 C9 H7 120.8 . . ?
C7 C8 C9 121.4(8) . . ?
C7 C8 H6 119.3 . . ?
C9 C8 H6 119.3 . . ?
C5 C6 C7 121.7(8) . . ?
C5 C6 H5 119.2 . . ?
C7 C6 H5 119.2 . . ?
C6 C5 C4 119.6(8) . . ?
C6 C5 H4 120.2 . . ?
C4 C5 H4 120.2 . . ?
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
Ni01 N1 2.097(7) . ?
Ni01 N1 2.097(7) 17 ?
Ni01 N1 2.097(7) 2_655 ?
Ni01 N1 2.097(7) 3_665 ?
Ni01 N1 2.097(7) 18_545 ?
Ni01 N1 2.098(7) 16_655 ?
N1 C1 1.331(10) . ?
N1 C3 1.357(8) . ?
N2 C3 1.279(10) . ?
N2 C2 1.342(10) . ?
N2 C4 1.444(8) . ?
C4 C9 1.355(11) . ?
C4 C5 1.380(10) . ?
C3 H3 0.9300 . ?
C7 C6 1.366(11) . ?
C7 C8 1.386(11) . ?
C7 C10 1.472(9) . ?
C10 C11 1.381(9) . ?
C10 C11 1.402(8) 2_665 ?
C11 H8 0.9300 . ?
C2 C1 1.389(10) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C9 C8 1.402(9) . ?
C9 H7 0.9300 . ?
C8 H6 0.9300 . ?
C6 C5 1.370(9) . ?
C6 H5 0.9300 . ?
C5 H4 0.9300 . ?
