#------------------------------------------------------------------------------
#$Date: 2020-12-01 03:46:19 +0200 (Tue, 01 Dec 2020) $
#$Revision: 259359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127431.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_7127431
loop_
_publ_author_name
'Nath, Karabi'
'Bin Rahaman, Abdulla'
'Moi, Rajib'
'Maity, Kartik'
'Biradha, Kumar'
_publ_section_title
;
 Porous Li-MOF as a solid-state electrolyte: exploration of lithium ion
 conductivity through bio-inspired ionic channels.
;
_journal_issue                   94
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14873
_journal_page_last               14876
_journal_paper_doi               10.1039/d0cc05728b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C34 H38 Li2 N2 O12'
_chemical_formula_weight         680.54
_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-2018/3
_audit_update_record
;
2019-10-03 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.177(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.90(3)
_cell_length_b                   16.99(2)
_cell_length_c                   9.436(14)
_cell_measurement_reflns_used    20584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.996
_cell_measurement_theta_min      1.551
_cell_volume                     3316(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20584
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         1.551
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-shaped
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0679
_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)+(0.1446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1827
_reflns_number_total             3233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05728b2.cif
_cod_data_source_block           Li-TMCA
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127431
_shelx_shelxl_version_number     2018/3
_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, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.3179(3) 0.5085(3) 0.0968(7) 0.0478(15) Uani 1 1 d . . . . .
C11 C 0.25561(16) 0.56491(17) 0.3063(3) 0.0316(8) Uani 1 1 d . . . . .
C12 C 0.21830(15) 0.63181(16) 0.3429(3) 0.0288(7) Uani 1 1 d . . . . .
C13 C 0.22186(15) 0.70643(17) 0.2887(3) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.246814 0.715760 0.227451 0.036 Uiso 1 1 calc R U . . .
C14 C 0.18774(16) 0.76781(16) 0.3263(3) 0.0321(8) Uani 1 1 d . . . . .
C15 C 0.15015(15) 0.75338(17) 0.4161(4) 0.0339(8) Uani 1 1 d . . . . .
H15 H 0.127791 0.794580 0.441622 0.041 Uiso 1 1 calc R U . . .
C16 C 0.14552(15) 0.67897(17) 0.4680(3) 0.0320(8) Uani 1 1 d . . . . .
C17 C 0.18067(15) 0.61785(16) 0.4336(3) 0.0303(7) Uani 1 1 d . . . . .
H17 H 0.178934 0.567634 0.471338 0.036 Uiso 1 1 calc R U . . .
C18 C 0.19263(16) 0.85077(17) 0.2812(4) 0.0352(8) Uani 1 1 d . . . . .
C21 C 0.09692(17) 0.59469(17) 0.6037(4) 0.0357(8) Uani 1 1 d . . . . .
H21A H 0.137058 0.574282 0.672737 0.043 Uiso 1 1 calc R U . . .
H21B H 0.082216 0.559426 0.518384 0.043 Uiso 1 1 calc R U . . .
C22 C 0.04671(16) 0.60059(17) 0.6805(4) 0.0331(8) Uani 1 1 d . . . . .
C23 C 0.06566(16) 0.60509(18) 0.8365(4) 0.0344(8) Uani 1 1 d . . . . .
C24 C 0.13650(18) 0.6130(2) 0.9289(4) 0.0529(10) Uani 1 1 d . . . . .
H24A H 0.140695 0.644637 1.015821 0.079 Uiso 1 1 calc R U . . .
H24B H 0.159293 0.637557 0.869439 0.079 Uiso 1 1 calc R U . . .
H24C H 0.154403 0.561740 0.959791 0.079 Uiso 1 1 calc R U . . .
C25 C 0.01867(17) 0.60377(18) 0.9063(4) 0.0352(8) Uani 1 1 d . . . . .
C26 C 0.03899(19) 0.6087(2) 1.0773(4) 0.0482(10) Uani 1 1 d . . . . .
H26A H 0.083873 0.622749 1.117236 0.072 Uiso 1 1 calc R U . . .
H26B H 0.032397 0.558566 1.116908 0.072 Uiso 1 1 calc R U . . .
H26C H 0.013462 0.647896 1.105167 0.072 Uiso 1 1 calc R U . . .
O11 O 0.26164(12) 0.50299(11) 0.3857(2) 0.0396(6) Uani 1 1 d . . . . .
O12 O 0.27732(12) 0.57326(12) 0.2020(3) 0.0421(6) Uani 1 1 d . . . . .
O13 O 0.22853(12) 0.86220(11) 0.1968(3) 0.0394(6) Uani 1 1 d . . . . .
H13A H 0.230569 0.909465 0.181359 0.059 Uiso 1 1 calc R U . . .
O14 O 0.16468(11) 0.90351(12) 0.3234(3) 0.0417(6) Uani 1 1 d . . . . .
O15 O 0.10671(11) 0.67172(11) 0.5553(3) 0.0372(6) Uani 1 1 d . . . . .
C1S C 0.4210(5) 0.5637(6) -0.0057(12) 0.086(3) Uani 0.6 1 d . U P . .
C1SA C 0.4525(11) 0.5636(12) 0.097(3) 0.126(6) Uani 0.4 1 d . U P . .
C3S C 0.4873(6) 0.6120(8) -0.1577(17) 0.152(5) Uani 0.6 1 d . U P . .
C3SA C 0.3839(11) 0.6943(8) 0.1270(18) 0.128(7) Uani 0.4 1 d . U P . .
C2S C 0.4766(7) 0.6917(7) 0.0347(15) 0.233(5) Uani 1 1 d . U . . .
N1S N 0.4644(4) 0.6142(5) -0.0182(14) 0.128(4) Uani 0.6 1 d . U P . .
N1SA N 0.4302(9) 0.6653(9) 0.0675(15) 0.119(4) Uani 0.4 1 d . U P . .
O1S O 0.3954(7) 0.5508(9) 0.0776(12) 0.064(3) Uani 0.6 1 d . U P . .
O1SA O 0.4047(12) 0.5434(15) 0.130(2) 0.103(6) Uani 0.4 1 d . U P . .
O1W O 0.5739(7) 0.5989(7) 0.0738(15) 0.081(4) Uani 0.25 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'
Li Li -0.0003 0.0001 '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'
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
O12 Li1 O1S 114.7(6) . . ?
O12 Li1 O14 113.7(3) . 4_545 ?
O1S Li1 O14 108.5(5) . 4_545 ?
O12 Li1 O11 110.0(3) . 6_565 ?
O1S Li1 O11 102.7(4) . 6_565 ?
O14 Li1 O11 106.3(3) 4_545 6_565 ?
O12 Li1 O1SA 110.2(8) . . ?
O1S Li1 O1SA 14.7(8) . . ?
O14 Li1 O1SA 99.4(8) 4_545 . ?
O11 Li1 O1SA 116.9(7) 6_565 . ?
O12 C11 O11 124.9(3) . . ?
O12 C11 C12 118.5(3) . . ?
O11 C11 C12 116.7(3) . . ?
C13 C12 C17 120.2(3) . . ?
C13 C12 C11 120.5(3) . . ?
C17 C12 C11 119.3(3) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 C18 117.2(3) . . ?
C13 C14 C18 122.8(3) . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
O15 C16 C15 115.5(3) . . ?
O15 C16 C17 124.9(3) . . ?
C15 C16 C17 119.5(3) . . ?
C12 C17 C16 120.1(3) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O14 C18 O13 123.8(3) . . ?
O14 C18 C14 120.7(3) . . ?
O13 C18 C14 115.5(3) . . ?
O15 C21 C22 107.7(2) . . ?
O15 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O15 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C23 C22 C25 120.6(3) . 2_556 ?
C23 C22 C21 120.0(3) . . ?
C25 C22 C21 119.4(3) 2_556 . ?
C25 C23 C22 119.2(3) . . ?
C25 C23 C24 120.4(3) . . ?
C22 C23 C24 120.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C22 119.9(3) . 2_556 ?
C23 C25 C26 119.6(3) . . ?
C22 C25 C26 120.5(3) 2_556 . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 O11 Li1 125.7(3) . 6_566 ?
C11 O12 Li1 136.3(3) . . ?
C18 O13 H13A 109.5 . . ?
C18 O14 Li1 138.6(3) . 4 ?
C16 O15 C21 117.6(2) . . ?
C1SA C1S O1S 70.1(15) . . ?
C1SA C1S N1S 78.4(15) . . ?
O1S C1S N1S 136.8(15) . . ?
C1SA C1S O1SA 55.7(16) . . ?
O1S C1S O1SA 14.9(15) . . ?
N1S C1S O1SA 128.0(14) . . ?
C1SA C1S N1SA 71.3(16) . . ?
O1S C1S N1SA 86.5(12) . . ?
N1S C1S N1SA 55.2(8) . . ?
O1SA C1S N1SA 85.5(13) . . ?
C1S C1SA O1SA 82.8(19) . . ?
C1S C1SA O1S 60.2(14) . . ?
O1SA C1SA O1S 23.0(13) . . ?
C1S C1SA N1S 60.6(16) . . ?
O1SA C1SA N1S 136(2) . . ?
O1S C1SA N1S 114(2) . . ?
C1S C1SA N1SA 77.2(18) . . ?
O1SA C1SA N1SA 95.6(19) . . ?
O1S C1SA N1SA 86.3(16) . . ?
N1S C1SA N1SA 55.1(10) . . ?
N1S C3S C3S 177.1(11) . 2_654 ?
N1SA C2S N1S 70.9(10) . . ?
C1S N1S C2S 129.8(13) . . ?
C1S N1S C1SA 41.0(9) . . ?
C2S N1S C1SA 110.1(13) . . ?
C1S N1S N1SA 80.2(9) . . ?
C2S N1S N1SA 49.6(8) . . ?
C1SA N1S N1SA 72.9(12) . . ?
C1S N1S C3S 120.3(12) . . ?
C2S N1S C3S 104.3(9) . . ?
C1SA N1S C3S 142.6(12) . . ?
N1SA N1S C3S 143.8(9) . . ?
C2S N1SA C3SA 137.1(16) . . ?
C2S N1SA N1S 59.5(10) . . ?
C3SA N1SA N1S 162.1(14) . . ?
C2S N1SA C1SA 100.7(15) . . ?
C3SA N1SA C1SA 118.2(12) . . ?
N1S N1SA C1SA 52.0(10) . . ?
C2S N1SA C1S 104.1(13) . . ?
C3SA N1SA C1S 118.4(11) . . ?
N1S N1SA C1S 44.6(6) . . ?
C1SA N1SA C1S 31.5(8) . . ?
C1S O1S C1SA 49.7(12) . . ?
C1S O1S Li1 143.3(12) . . ?
C1SA O1S Li1 162.1(15) . . ?
C1SA O1SA C1S 41.5(13) . . ?
C1SA O1SA Li1 157(2) . . ?
C1S O1SA Li1 115.9(14) . . ?
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
Li1 O12 1.888(6) . ?
Li1 O1S 1.907(17) . ?
Li1 O14 1.924(7) 4_545 ?
Li1 O11 1.978(7) 6_565 ?
Li1 O1SA 1.92(3) . ?
C11 O12 1.234(4) . ?
C11 O11 1.273(4) . ?
C11 C12 1.505(4) . ?
C12 C13 1.379(4) . ?
C12 C17 1.389(4) . ?
C13 C14 1.395(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 C18 1.486(4) . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 O15 1.369(4) . ?
C16 C17 1.393(4) . ?
C17 H17 0.9300 . ?
C18 O14 1.223(4) . ?
C18 O13 1.304(4) . ?
C21 O15 1.425(4) . ?
C21 C22 1.506(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.394(5) . ?
C22 C25 1.397(5) 2_556 ?
C23 C25 1.392(4) . ?
C23 C24 1.515(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.529(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O13 H13A 0.8200 . ?
C1S C1SA 0.99(2) . ?
C1S O1S 1.126(16) . ?
C1S N1S 1.315(12) . ?
C1S O1SA 1.48(2) . ?
C1S N1SA 1.846(19) . ?
C1SA O1SA 1.23(3) . ?
C1SA O1S 1.22(2) . ?
C1SA N1S 1.48(2) . ?
C1SA N1SA 1.79(3) . ?
C3S N1S 1.556(16) . ?
C3S C3S 1.99(3) 2_654 ?
C3SA N1SA 1.40(2) . ?
C2S N1SA 1.240(16) . ?
C2S N1S 1.402(15) . ?
N1S N1SA 1.538(19) . ?
