#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:00:45 +0100 (jue 07 de nov de 2019) $
#$Revision: 224162 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/86/7048611.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_7048611
loop_
_publ_author_name
'Du, Zhen-Qiang'
'Li, Yong-Peng'
'Wang, Xing-Xia'
'Wang, Juan'
'Zhai, Quan-Guo'
_publ_section_title
;
 Enhanced electrochemical performance of Li-Co-BTC ternary metal-organic
 frameworks as cathode materials for lithium-ion batteries.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2013
_journal_page_last               2018
_journal_paper_doi               10.1039/c8dt04863k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C22 H26 Co Li2 N2 O11'
_chemical_formula_weight         567.26
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-17 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   24.8256(4)
_cell_length_b                   24.8256(4)
_cell_length_c                   26.7247(8)
_cell_measurement_reflns_used    7425
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9620
_cell_measurement_theta_min      3.9440
_cell_volume                     14264.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97603
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5274
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.069
_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     361
_refine_ls_number_reflns         5572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0427
_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)+(0.0924P)²+8.4695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                4588
_reflns_number_total             5572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04863k2.cif
_cod_data_source_block           SNNU-74
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048611.cif.
;
_cod_original_cell_volume        14264.0(6)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7048611
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.421859(14) 0.158972(14) 0.059577(12) 0.02334(14) Uani 1 1 d .
Li1 Li 0.4507(2) 0.23912(19) -0.02883(18) 0.0349(10) Uani 1 1 d .
Li2 Li 0.5361(2) 0.1079(2) 0.0890(2) 0.0470(12) Uani 1 1 d .
C1 C 0.39515(12) -0.03970(12) 0.30126(11) 0.0348(6) Uani 1 1 d .
C2 C 0.33722(12) 0.06986(12) 0.26506(10) 0.0335(6) Uani 1 1 d .
C3 C 0.43010(13) 0.09021(12) 0.14737(10) 0.0335(6) Uani 1 1 d .
C4 C 0.34710(12) 0.02749(12) 0.29146(10) 0.0337(6) Uani 1 1 d .
H4A H 0.3295 0.0144 0.3230 0.040 Uiso 1 1 calc R
C5 C 0.29753(12) 0.09415(13) 0.28651(11) 0.0350(6) Uani 1 1 d .
C6 C 0.40948(12) 0.02416(12) 0.22444(10) 0.0349(6) Uani 1 1 d .
H6A H 0.4331 0.0083 0.2106 0.042 Uiso 1 1 calc R
C7 C 0.36487(12) 0.09003(12) 0.21859(10) 0.0348(6) Uani 1 1 d .
H7A H 0.3591 0.1191 0.2010 0.042 Uiso 1 1 calc R
C8 C 0.40087(12) 0.06761(12) 0.19798(10) 0.0331(6) Uani 1 1 d .
C9 C 0.38305(12) 0.00448(12) 0.27124(11) 0.0338(6) Uani 1 1 d .
C10 C 0.54590(11) 0.22241(11) 0.03662(10) 0.0319(6) Uani 1 1 d .
C11 C 0.60856(11) 0.28009(11) 0.03225(10) 0.0290(6) Uani 1 1 d .
C12 C 0.61352(11) 0.33846(11) 0.03226(10) 0.0304(6) Uani 1 1 d .
H12A H 0.5779 0.3418 0.0323 0.037 Uiso 1 1 calc R
C13 C 0.46088(18) 0.0213(2) 0.01236(18) 0.0786(13) Uani 1 1 d .
H13A H 0.4705 0.0529 -0.0129 0.094 Uiso 1 1 calc R
H13B H 0.4281 0.0193 0.0335 0.094 Uiso 1 1 calc R
C14 C 0.56149(18) 0.0382(2) 0.0120(2) 0.0862(15) Uani 1 1 d .
H14A H 0.5969 0.0471 0.0329 0.103 Uiso 1 1 calc R
H14B H 0.5752 0.0707 -0.0132 0.103 Uiso 1 1 calc R
C15 C 0.6424(4) 0.1257(5) 0.1533(3) 0.172(4) Uani 1 1 d .
C17 C 0.7164(5) 0.1360(6) 0.2159(3) 0.234(6) Uani 1 1 d .
C19 C 0.4339(2) 0.3363(3) -0.1107(2) 0.1062(18) Uani 1 1 d .
C20 C 0.6087(3) 0.3962(4) -0.0991(3) 0.144(3) Uani 1 1 d .
C21 C 0.5381(4) 0.4418(3) -0.1417(3) 0.148(3) Uani 1 1 d .
C22' C 0.4974(5) 0.3440(4) -0.0967(3) 0.0498(18) Uani 0.50 1 d P
C22 C 0.5335(6) 0.3496(5) -0.0952(3) 0.066(2) Uani 0.50 1 d P
N1 N 0.5496(5) 0.3976(4) -0.1104(4) 0.089(3) Uani 0.50 1 d P
N1' N 0.5041(8) 0.3743(7) -0.1154(5) 0.104(4) Uani 0.50 1 d P
N2 N 0.6792(4) 0.1385(6) 0.1770(3) 0.232(6) Uani 1 1 d .
O1 O 0.41985(11) -0.06703(11) 0.28141(9) 0.0512(6) Uani 1 1 d .
O2 O 0.37838(9) -0.04537(9) 0.34682(8) 0.0411(5) Uani 1 1 d .
O3 O 0.26942(10) 0.07236(10) 0.32643(8) 0.0478(5) Uani 1 1 d .
O4 O 0.29629(9) 0.13683(9) 0.26110(8) 0.0438(5) Uani 1 1 d .
O5 O 0.41819(10) 0.12894(10) 0.12690(7) 0.0436(5) Uani 1 1 d .
O6 O 0.46286(12) 0.07088(11) 0.12969(9) 0.0585(7) Uani 1 1 d .
O7 O 0.49852(7) 0.22945(8) 0.03109(7) 0.0330(4) Uani 1 1 d .
O8 O 0.54143(9) 0.17225(8) 0.04680(9) 0.0500(6) Uani 1 1 d .
O9 O 0.51439(10) 0.03881(10) 0.04186(9) 0.0540(6) Uani 1 1 d .
O10 O 0.61028(18) 0.1272(2) 0.12267(17) 0.1273(15) Uani 1 1 d .
O11 O 0.50489(12) 0.30192(12) -0.07448(10) 0.0695(7) Uani 1 1 d .
C16 C 0.7095(5) 0.2191(4) 0.1565(4) 0.208(5) Uani 1 1 d .
C18 C 0.6057(6) 0.0441(4) 0.1751(6) 0.258(7) Uani 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'
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'
Co Co 0.3494 0.9721 '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
O5 Co1 O2 110.81(9) . 8_544
O5 Co1 O4 96.14(8) . 13
O2 Co1 O4 108.90(9) 8_544 13
O5 Co1 O7 122.49(8) . .
O2 Co1 O7 113.39(9) 8_544 .
O4 Co1 O7 102.36(8) 13 .
O5 Co1 Li1 163.49(11) . .
O2 Co1 Li1 85.63(11) 8_544 .
O4 Co1 Li1 79.17(10) 13 .
O7 Co1 Li1 44.95(10) . .
O11 Li1 O3 113.1(2) . 13
O11 Li1 O1 119.6(3) . 8_544
O3 Li1 O1 108.0(2) 13 8_544
O11 Li1 O7 112.2(2) . .
O3 Li1 O7 99.5(2) 13 .
O1 Li1 O7 102.1(2) 8_544 .
O11 Li1 Co1 154.5(2) . .
O3 Li1 Co1 79.78(16) 13 .
O1 Li1 Co1 73.15(14) 8_544 .
O7 Li1 Co1 42.41(9) . .
O10 Li2 O8 114.8(3) . .
O10 Li2 O6 115.0(3) . .
O8 Li2 O6 113.0(3) . .
O10 Li2 O9 109.4(3) . .
O8 Li2 O9 103.1(3) . .
O6 Li2 O9 99.5(3) . .
O1 C1 O2 125.0(2) . .
O1 C1 C9 120.3(3) . .
O2 C1 C9 114.7(2) . .
C7 C2 C4 119.1(2) . .
C7 C2 C5 120.2(2) . .
C4 C2 C5 120.7(2) . .
O6 C3 O5 125.7(3) . .
O6 C3 C8 119.4(2) . .
O5 C3 C8 114.9(2) . .
C2 C4 C9 120.6(2) . .
O3 C5 O4 125.4(2) . .
O3 C5 C2 119.5(2) . .
O4 C5 C2 115.1(2) . .
C9 C6 C8 120.2(2) . .
C8 C7 C2 121.0(2) . .
C7 C8 C6 119.4(2) . .
C7 C8 C3 119.8(2) . .
C6 C8 C3 120.9(2) . .
C6 C9 C4 119.7(2) . .
C6 C9 C1 120.5(2) . .
C4 C9 C1 119.8(2) . .
O8 C10 O7 122.8(2) . .
O8 C10 C11 120.7(2) . .
O7 C10 C11 116.4(2) . .
C12 C11 C12 120.1(2) 2_655 .
C12 C11 C10 119.5(2) 2_655 .
C12 C11 C10 120.2(2) . .
C11 C12 C11 119.9(2) 3_665 .
O9 C13 C14 112.8(3) . 10_655
O9 C14 C13 111.4(3) . 10_655
N2 C15 O10 162.1(15) . .
N2 C15 C18 91.1(10) . .
O10 C15 C18 106.7(9) . .
N2 C15 C16 62.2(10) . .
O10 C15 C16 100.1(8) . .
C18 C15 C16 153.1(8) . .
N1' C19 C22' 32.2(5) . .
N1 C20 C22 41.7(5) . .
N1 C21 N1' 36.6(5) . .
C22 C22' N1' 99.3(18) . .
C22 C22' O11 62.4(11) . .
N1' C22' O11 160.7(18) . .
C22 C22' N1 55.6(11) . .
N1' C22' N1 46.1(12) . .
O11 C22' N1 117.5(12) . .
C22 C22' C19 168.5(13) . .
N1' C22' C19 72.6(16) . .
O11 C22' C19 124.4(7) . .
N1 C22' C19 118.1(13) . .
C22' C22 N1 86.7(13) . .
C22' C22 O11 78.3(14) . .
N1 C22 O11 162.8(16) . .
C22' C22 N1' 40.6(11) . .
N1 C22 N1' 47.8(7) . .
O11 C22 N1' 118.6(17) . .
C22' C22 C20 149.8(14) . .
N1 C22 C20 63.5(11) . .
O11 C22 C20 130.2(10) . .
N1' C22 C20 110.9(11) . .
N1' N1 C22 74.4(10) . .
N1' N1 C22' 38.1(8) . .
C22 N1 C22' 37.8(5) . .
N1' N1 C21 77.1(16) . .
C22 N1 C21 150.4(14) . .
C22' N1 C21 115.1(13) . .
N1' N1 C20 148.2(16) . .
C22 N1 C20 74.9(13) . .
C22' N1 C20 112.5(12) . .
C21 N1 C20 131.4(7) . .
C22' N1' N1 95.8(18) . .
C22' N1' C22 40.1(10) . .
N1 N1' C22 57.7(11) . .
C22' N1' C19 75.2(17) . .
N1 N1' C19 167.4(17) . .
C22 N1' C19 114.9(15) . .
C22' N1' C21 161.5(19) . .
N1 N1' C21 66.3(14) . .
C22 N1' C21 123.5(15) . .
C19 N1' C21 121.5(9) . .
C15 N2 C17 160.7(16) . .
C15 N2 C16 88.2(10) . .
C17 N2 C16 110.4(10) . .
C1 O1 Li1 136.0(2) . 6
C1 O2 Co1 119.48(16) . 6
C5 O3 Li1 128.4(2) . 13
C5 O4 Co1 126.85(18) . 13
C3 O5 Co1 135.49(18) . .
C3 O6 Li2 133.4(2) . .
C10 O7 Co1 112.14(15) . .
C10 O7 Li1 136.2(2) . .
Co1 O7 Li1 92.64(13) . .
C10 O8 Li2 156.6(3) . .
C13 O9 C14 109.6(3) . .
C13 O9 Li2 115.4(2) . .
C14 O9 Li2 119.9(3) . .
C15 O10 Li2 158.8(7) . .
C22 O11 C22' 39.3(6) . .
C22 O11 Li1 162.3(6) . .
C22' O11 Li1 128.8(5) . .
N2 C16 C15 29.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.9323(19) .
Co1 O2 1.9335(18) 8_544
Co1 O4 1.9513(17) 13
Co1 O7 1.9832(17) .
Co1 Li1 2.938(4) .
Li1 O11 1.906(5) .
Li1 O3 1.920(5) 13
Li1 O1 1.950(5) 8_544
Li1 O7 2.078(5) .
Li2 O10 1.885(6) .
Li2 O8 1.904(6) .
Li2 O6 1.914(5) .
Li2 O9 1.973(6) .
C1 O1 1.238(3) .
C1 O2 1.271(3) .
C1 C9 1.506(3) .
C2 C7 1.386(4) .
C2 C4 1.387(4) .
C2 C5 1.502(3) .
C3 O6 1.227(3) .
C3 O5 1.263(3) .
C3 C8 1.504(4) .
C4 C9 1.387(4) .
C5 O3 1.241(3) .
C5 O4 1.272(3) .
C6 C9 1.383(4) .
C6 C8 1.393(4) .
C7 C8 1.382(4) .
C10 O8 1.224(3) .
C10 O7 1.281(3) .
C10 C11 1.502(3) .
C11 C12 1.382(3) 2_655
C11 C12 1.391(3) .
C12 C11 1.382(3) 3_665
C13 O9 1.413(4) .
C13 C14 1.447(5) 10_655
C14 O9 1.421(4) .
C14 C13 1.447(5) 10_655
C15 N2 1.023(8) .
C15 O10 1.156(7) .
C15 C18 1.853(14) .
C15 C16 2.072(14) .
C17 N2 1.413(9) .
C19 N1' 1.516(17) .
C19 C22' 1.537(13) .
C20 N1 1.516(15) .
C20 C22 1.635(14) .
C21 N1 1.516(14) .
C21 N1' 1.614(17) .
C22' C22 0.837(10) .
C22' N1' 0.846(11) .
C22' O11 1.294(12) .
C22' N1 1.363(13) .
C22 N1 1.126(13) .
C22 O11 1.171(10) .
C22 N1' 1.283(16) .
N1 N1' 0.987(14) .
N2 C16 1.834(14) .
O1 Li1 1.949(5) 6
O2 Co1 1.9334(18) 6
O3 Li1 1.920(5) 13
O4 Co1 1.9513(17) 13
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 0.000 0.000 0.000 971 83 ' '
2 0.000 0.000 0.500 14 0 ' '
3 0.333 0.667 0.667 968 83 ' '
4 0.333 0.667 0.167 15 0 ' '
5 0.667 0.333 0.333 968 83 ' '
6 0.667 0.333 0.833 15 0 ' '
