#------------------------------------------------------------------------------
#$Date: 2017-07-08 15:34:51 +0300 (Sat, 08 Jul 2017) $
#$Revision: 198580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/86/7228669.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_7228669
loop_
_publ_author_name
'Peng, Hai-Jun'
'Hao, Gui-Xia'
'Chu, Zhao-Hua'
'Lin, Yin-Wan'
'Lin, Xiao-Ming'
'Cai, Yue-Peng'
_publ_section_title
;
 Porous carbon with large surface area derived from a metal--organic
 framework as a lithium-ion battery anode material
;
_journal_issue                   54
_journal_name_full               'RSC Adv.'
_journal_page_first              34104
_journal_paper_doi               10.1039/C7RA05090A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C60 H48 Cd3 N2 O22'
_chemical_formula_weight         1486.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-05-02 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.8213(16)
_cell_length_b                   41.992(4)
_cell_length_c                   49.548(4)
_cell_measurement_reflns_used    10605
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5670
_cell_measurement_theta_min      3.7740
_cell_volume                     34999(5)
_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)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.392
_diffrn_measured_fraction_theta_max 0.704
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.392
_diffrn_reflns_Laue_measured_fraction_max 0.704
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            6218
_diffrn_reflns_point_group_measured_fraction_full 0.392
_diffrn_reflns_point_group_measured_fraction_max 0.704
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.566
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    6.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             11872
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0648
_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)+(0.1292P)²+210.5066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2424
_reflns_number_total             3115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra05090a2.cif
_cod_data_source_block           1
_cod_database_code               7228669
_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   0.668
_shelx_estimated_absorpt_t_max   0.745
_shelxl_version_number           2014-3
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Cd2 Cd 0.5000 0.5000 0.0000 0.0633(6) Uani 1 2 d S . P
Cd1 Cd 0.54344(7) 0.43197(2) 0.04164(2) 0.0814(6) Uani 1 1 d . . .
O5 O 0.5094(6) 0.4856(2) 0.04504(16) 0.096(3) Uani 1 1 d . . .
O4 O 0.4801(7) 0.4553(3) 0.07894(18) 0.113(4) Uani 1 1 d . . .
C10 C 0.4482(9) 0.5109(3) 0.0830(2) 0.069(4) Uani 1 1 d . . .
C13 C 0.4782(9) 0.4820(3) 0.0680(2) 0.067(4) Uani 1 1 d . . .
C7 C 0.3961(9) 0.5621(3) 0.1129(3) 0.085(4) Uani 1 1 d . U .
C8 C 0.4340(9) 0.5656(3) 0.0868(2) 0.084(5) Uani 1 1 d . U .
H8A H 0.4423 0.5856 0.0794 0.101 Uiso 1 1 calc R U .
C11 C 0.4123(10) 0.5069(3) 0.1080(2) 0.092(5) Uani 1 1 d . . .
H11A H 0.4071 0.4864 0.1150 0.111 Uiso 1 1 calc R U .
C9 C 0.4565(9) 0.5393(4) 0.0738(2) 0.087(5) Uani 1 1 d . . .
H9A H 0.4796 0.5417 0.0568 0.104 Uiso 1 1 calc R U .
C12 C 0.3846(10) 0.5320(3) 0.1227(2) 0.090(5) Uani 1 1 d . U .
H12A H 0.3584 0.5287 0.1390 0.108 Uiso 1 1 calc R U .
O1 O 0.3751(8) 0.5886(2) 0.1271(2) 0.122(4) Uani 1 1 d . . .
C2 C 0.3083(11) 0.5795(3) 0.1959(3) 0.091(4) Uani 1 1 d . U .
C4 C 0.1990(12) 0.5727(4) 0.1666(3) 0.093(6) Uani 1 1 d . . .
C5 C 0.2458(13) 0.5784(4) 0.1450(3) 0.094(6) Uani 1 1 d . . .
H5A H 0.2251 0.5784 0.1276 0.113 Uiso 1 1 calc R U .
C6 C 0.3225(14) 0.5838(3) 0.1495(3) 0.092(6) Uani 1 1 d . . .
C1 C 0.3553(11) 0.5845(3) 0.1745(3) 0.096(4) Uani 1 1 d . U .
H1A H 0.4093 0.5883 0.1768 0.116 Uiso 1 1 calc R U .
O3 O 0.1203(9) 0.5658(3) 0.16014(17) 0.124(4) Uani 1 1 d . . .
C25 C -0.0246(9) 0.5861(4) 0.2137(2) 0.092(5) Uani 1 1 d D . .
H25A H -0.0471 0.6039 0.2218 0.110 Uiso 1 1 calc R U .
C26 C 0.0318(8) 0.5888(4) 0.1932(3) 0.089(5) Uani 1 1 d D . .
H26A H 0.0472 0.6090 0.1874 0.107 Uiso 1 1 calc R U .
O9 O -0.1287(8) 0.5232(3) 0.2482(2) 0.131(5) Uani 1 1 d . . .
O11 O 0.5530(11) 0.3829(3) 0.0590(3) 0.146(6) Uani 1 1 d . U .
O8 O -0.1271(7) 0.5752(2) 0.25624(19) 0.099(3) Uani 1 1 d . . .
O1W O 0.6589(8) 0.4418(3) 0.0659(2) 0.174(6) Uani 1 1 d . . .
H1WA H 0.6768 0.4275 0.0764 0.209 Uiso 1 1 d R U .
H1WB H 0.6706 0.4609 0.0699 0.209 Uiso 1 1 d R U .
O6 O 0.6924(7) 0.5458(2) 0.24047(19) 0.100(4) Uani 1 1 d . . .
O2 O 0.3270(8) 0.5810(3) 0.2226(2) 0.114(4) Uani 1 1 d . U .
C19 C 0.4498(12) 0.6013(3) 0.2425(3) 0.093(5) Uani 1 1 d . U .
H19A H 0.4239 0.6205 0.2458 0.111 Uiso 1 1 calc R U .
C15 C 0.4458(15) 0.5484(5) 0.2246(4) 0.132(8) Uani 1 1 d . U .
H15A H 0.4186 0.5316 0.2165 0.159 Uiso 1 1 calc R U .
C14 C 0.4086(15) 0.5768(5) 0.2288(3) 0.114(6) Uani 1 1 d . U .
C23 C -0.0099(11) 0.5276(4) 0.2096(3) 0.108(6) Uani 1 1 d . U .
H23A H -0.0220 0.5073 0.2158 0.129 Uiso 1 1 calc R U .
C21 C 0.0653(10) 0.5624(4) 0.1813(3) 0.087(5) Uani 1 1 d . . .
C24 C -0.0458(9) 0.5548(4) 0.2213(3) 0.085(5) Uani 1 1 d D . .
C22 C 0.0425(11) 0.5321(4) 0.1893(3) 0.109(6) Uani 1 1 d . U .
H22A H 0.0636 0.5145 0.1805 0.131 Uiso 1 1 calc R U .
C27 C -0.1023(12) 0.5504(4) 0.2428(4) 0.097(6) Uani 1 1 d . . .
C18 C 0.5284(10) 0.5976(4) 0.2511(3) 0.082(5) Uani 1 1 d . . .
H18A H 0.5547 0.6138 0.2604 0.099 Uiso 1 1 calc R U .
C17 C 0.5659(11) 0.5688(3) 0.2453(3) 0.079(5) Uani 1 1 d . . .
C16 C 0.5231(15) 0.5448(4) 0.2323(4) 0.128(7) Uani 1 1 d . . .
H16A H 0.5483 0.5255 0.2287 0.154 Uiso 1 1 calc R U .
C3 C 0.2244(11) 0.5733(3) 0.1927(3) 0.094(5) Uani 1 1 d . U .
H3A H 0.1905 0.5700 0.2072 0.112 Uiso 1 1 calc R U .
C29 C 0.4606(18) 0.3167(7) 0.0734(5) 0.248(16) Uani 1 1 d D U .
H29A H 0.4681 0.2941 0.0747 0.371 Uiso 1 1 calc R U .
H29B H 0.4445 0.3250 0.0906 0.371 Uiso 1 1 calc R U .
H29C H 0.4203 0.3212 0.0602 0.371 Uiso 1 1 calc R U .
C28 C 0.615(3) 0.3175(12) 0.0616(14) 0.52(5) Uani 1 1 d . U .
H28A H 0.6119 0.2948 0.0635 0.785 Uiso 1 1 calc R U .
H28B H 0.6352 0.3226 0.0439 0.785 Uiso 1 1 calc R U .
H28C H 0.6511 0.3259 0.0750 0.785 Uiso 1 1 calc R U .
N1 N 0.535(2) 0.3318(6) 0.0652(5) 0.33(2) Uani 1 1 d D . .
C30 C 0.522(2) 0.3641(7) 0.0636(5) 0.238(16) Uani 1 1 d D U .
H30A H 0.4700 0.3692 0.0679 0.285 Uiso 1 1 calc R U .
O7 O 0.6717(6) 0.5807(2) 0.27389(17) 0.080(3) Uani 1 1 d . . .
C20 C 0.6463(11) 0.5638(3) 0.2555(3) 0.080(5) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O6 Cd2 O6 180.0(5) 27_565 11_554
O6 Cd2 O9 90.7(4) 27_565 27_665
O6 Cd2 O9 89.3(4) 11_554 27_665
O6 Cd2 O9 89.3(4) 27_565 11_454
O6 Cd2 O9 90.7(4) 11_554 11_454
O9 Cd2 O9 180.0(7) 27_665 11_454
O6 Cd2 O5 90.5(4) 27_565 .
O6 Cd2 O5 89.5(4) 11_554 .
O9 Cd2 O5 82.2(4) 27_665 .
O9 Cd2 O5 97.8(4) 11_454 .
O6 Cd2 O5 89.5(4) 27_565 17_665
O6 Cd2 O5 90.5(4) 11_554 17_665
O9 Cd2 O5 97.8(4) 27_665 17_665
O9 Cd2 O5 82.2(4) 11_454 17_665
O5 Cd2 O5 180.0 . 17_665
O8 Cd1 O11 97.8(5) 27_665 .
O8 Cd1 O7 101.7(3) 27_665 27_565
O11 Cd1 O7 89.9(5) . 27_565
O8 Cd1 O5 109.5(4) 27_665 .
O11 Cd1 O5 151.6(4) . .
O7 Cd1 O5 91.8(3) 27_565 .
O8 Cd1 O1W 86.0(4) 27_665 .
O11 Cd1 O1W 84.5(6) . .
O7 Cd1 O1W 171.1(4) 27_565 .
O5 Cd1 O1W 89.7(4) . .
O8 Cd1 O4 161.7(4) 27_665 .
O11 Cd1 O4 96.5(5) . .
O7 Cd1 O4 89.6(3) 27_565 .
O5 Cd1 O4 55.2(3) . .
O1W Cd1 O4 84.1(4) . .
C13 O5 Cd2 150.6(10) . .
C13 O5 Cd1 93.0(8) . .
Cd2 O5 Cd1 101.5(3) . .
C13 O4 Cd1 92.6(7) . .
C9 C10 C11 118.4(12) . .
C9 C10 C13 122.4(12) . .
C11 C10 C13 119.1(12) . .
O4 C13 O5 119.2(12) . .
O4 C13 C10 121.3(10) . .
O5 C13 C10 119.1(11) . .
O1 C7 C12 122.4(13) . .
O1 C7 C8 119.4(13) . .
C12 C7 C8 118.2(13) . .
C9 C8 C7 118.2(12) . .
C12 C11 C10 122.0(12) . .
C10 C9 C8 124.4(13) . .
C11 C12 C7 118.6(13) . .
C7 O1 C6 116.5(11) . .
C1 C2 O2 128.8(19) . .
C1 C2 C3 121.2(15) . .
O2 C2 C3 110.0(15) . .
C5 C4 C3 124.4(19) . .
C5 C4 O3 114.1(15) . .
C3 C4 O3 121.5(17) . .
C6 C5 C4 117.7(17) . .
C5 C6 C1 123.4(17) . .
C5 C6 O1 119.6(16) . .
C1 C6 O1 117.0(19) . .
C2 C1 C6 118.7(17) . .
C4 O3 C21 118.3(12) . .
C26 C25 C24 116.2(14) . .
C21 C26 C25 121.6(15) . .
C27 O9 Cd2 136.1(13) . 11_454
C30 O11 Cd1 143(3) . .
C27 O8 Cd1 119.1(11) . 19_566
C20 O6 Cd2 129.8(8) . 11_554
C2 O2 C14 115.4(14) . .
C18 C19 C14 122.0(18) . .
C14 C15 C16 120(2) . .
C15 C14 C19 119(2) . .
C15 C14 O2 121(2) . .
C19 C14 O2 119(2) . .
C22 C23 C24 118.1(16) . .
C26 C21 C22 120.2(16) . .
C26 C21 O3 120.5(14) . .
C22 C21 O3 119.2(16) . .
C23 C24 C25 122.3(14) . .
C23 C24 C27 118.9(15) . .
C25 C24 C27 118.7(15) . .
C23 C22 C21 121.4(16) . .
O9 C27 O8 120.4(19) . .
O9 C27 C24 120.3(16) . .
O8 C27 C24 119.3(16) . .
C17 C18 C19 117.4(15) . .
C18 C17 C16 119.2(17) . .
C18 C17 C20 118.2(15) . .
C16 C17 C20 122.3(16) . .
C15 C16 C17 122.7(19) . .
C4 C3 C2 114.6(16) . .
C30 N1 C29 108(3) . .
C30 N1 C28 123(3) . .
C29 N1 C28 130(3) . .
O11 C30 N1 137(4) . .
C20 O7 Cd1 117.5(10) . 19_666
O7 C20 O6 123.1(16) . .
O7 C20 C17 119.7(15) . .
O6 C20 C17 115.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd2 O6 2.203(10) 27_565
Cd2 O6 2.203(10) 11_554
Cd2 O9 2.263(12) 27_665
Cd2 O9 2.263(12) 11_454
Cd2 O5 2.317(8) .
Cd2 O5 2.317(8) 17_665
Cd1 O8 2.225(10) 27_665
Cd1 O11 2.241(12) .
Cd1 O7 2.291(9) 27_565
Cd1 O5 2.331(10) .
Cd1 O1W 2.322(11) .
Cd1 O4 2.347(9) .
O5 C13 1.263(13) .
O4 C13 1.248(13) .
C10 C9 1.286(17) .
C10 C11 1.389(17) .
C10 C13 1.506(17) .
C7 O1 1.362(15) .
C7 C12 1.367(16) .
C7 C8 1.448(18) .
C8 C9 1.334(17) .
C11 C12 1.365(16) .
O1 C6 1.435(18) .
C2 C1 1.337(19) .
C2 O2 1.361(17) .
C2 C3 1.444(19) .
C4 C5 1.35(2) .
C4 C3 1.36(2) .
C4 O3 1.393(18) .
C5 C6 1.33(2) .
C6 C1 1.36(2) .
O3 C21 1.405(18) .
C25 C26 1.393(14) .
C25 C24 1.416(15) .
C26 C21 1.377(19) .
O9 C27 1.254(18) .
O9 Cd2 2.263(12) 11_454
O11 C30 0.97(3) .
O8 C27 1.302(16) .
O8 Cd1 2.225(10) 19_566
O6 C20 1.316(16) .
O6 Cd2 2.203(10) 11_554
O2 C14 1.42(2) .
C19 C18 1.398(19) .
C19 C14 1.41(2) .
C15 C14 1.36(2) .
C15 C16 1.36(2) .
C23 C22 1.35(2) .
C23 C24 1.411(19) .
C21 C22 1.387(19) .
C24 C27 1.44(2) .
C18 C17 1.396(18) .
C17 C16 1.40(2) .
C17 C20 1.46(2) .
C29 N1 1.465(19) .
C28 N1 1.49(5) .
N1 C30 1.375(19) .
O7 C20 1.230(15) .
O7 Cd1 2.291(9) 19_666
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 0.412 -0.009 -0.001 15676 4000 ' '
2 0.625 0.125 0.125 12 1 ' '
3 0.125 0.125 0.625 12 1 ' '
4 0.375 0.375 0.375 12 1 ' '
5 0.875 0.375 0.875 12 1 ' '
6 0.125 0.625 0.125 12 1 ' '
7 0.625 0.625 0.625 12 1 ' '
8 0.875 0.875 0.375 12 1 ' '
9 0.375 0.875 0.875 12 1 ' '
