#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123338.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_4123338
loop_
_publ_author_name
'Zhao, Xiang'
'Bu, Xianhui'
'Zhai, Quan-Guo'
'Tran, Huy'
'Feng, Pingyun'
_publ_section_title
;
 Pore space partition by symmetry-matching regulated ligand insertion and
 dramatic tuning on carbon dioxide uptake.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1396
_journal_page_last               1399
_journal_paper_doi               10.1021/ja512137t
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C54 H24 N6 Ni3 O13'
_chemical_formula_sum            'C54 H24 N6 Ni3 O13'
_chemical_formula_weight         1140.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   16.7342(3)
_cell_length_b                   16.7342(3)
_cell_length_c                   15.2330(5)
_cell_measurement_temperature    296(2)
_cell_volume                     3694.25(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11764
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0027(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1278P)²+0.7197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                1722
_reflns_number_total             2179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512137t_si_002.cif
_cod_data_source_block           CPM-33d-Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4123335--4123341.cif.
;
_cod_original_sg_symbol_Hall     '-P 3 2C'
_cod_database_code               4123338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.73530(2) 0.47059(4) 0.2500 0.0159(3) Uani 1 2 d SU . .
O1 O 0.6667 0.3333 0.2500 0.0310(17) Uani 1 6 d SU . .
N1 N 0.80800(18) 0.6160(4) 0.2500 0.0369(14) Uani 1 2 d SU . .
C5 C 0.5739(3) 0.4265(3) 0.3692(3) 0.0277(10) Uani 1 1 d U A .
O2 O 0.6526(3) 0.4779(2) 0.3448(3) 0.0648(14) Uani 1 1 d U . .
N2 N 1.0473(2) 0.9527(2) 0.2500 0.064(2) Uani 1 2 d SU . .
O3 O 0.8256(3) 0.4780(2) 0.3449(3) 0.0646(14) Uani 1 1 d U . .
C6 C 0.5351(3) 0.4650(3) 0.4365(3) 0.0379(12) Uani 1 1 d DU . .
C1 C 0.7651(4) 0.6638(4) 0.2494(5) 0.0624(17) Uani 1 1 d U . .
H1A H 0.7009 0.6314 0.2491 0.075 Uiso 1 1 calc R . .
C3 C 0.9033(3) 0.8066(5) 0.2500 0.059(2) Uani 1 2 d SU . .
C4 C 0.9554(3) 0.9108(5) 0.2500 0.068(3) Uani 1 2 d SU . .
C2 C 0.8088(4) 0.7585(4) 0.2493(5) 0.072(2) Uani 1 1 d U . .
H2A H 0.7753 0.7891 0.2487 0.087 Uiso 1 1 calc R . .
C7 C 0.5192(6) 0.4290(8) 0.5237(8) 0.061(3) Uani 0.463(10) 1 d PDU A 1
C8 C 0.5408(16) 0.3625(16) 0.5539(17) 0.068(4) Uani 0.232(5) 1 d PDU A 1
H8A H 0.5636 0.3379 0.5127 0.082 Uiso 0.232(5) 1 calc PR A 1
C9 C 0.5312(18) 0.329(2) 0.6414(17) 0.075(4) Uani 0.232(5) 1 d PDU A 1
H9A H 0.5518 0.2893 0.6576 0.090 Uiso 0.232(5) 1 calc PR A 1
C10 C 0.4893(18) 0.3596(19) 0.7021(19) 0.073(5) Uani 0.232(5) 1 d PDU A 1
H10A H 0.4759 0.3362 0.7589 0.088 Uiso 0.232(5) 1 calc PR A 1
C11 C 0.4686(18) 0.4262(19) 0.6738(16) 0.067(4) Uani 0.232(5) 1 d PDU A 1
H11A H 0.4471 0.4510 0.7160 0.080 Uiso 0.232(5) 1 calc PR A 1
C12 C 0.4772(11) 0.4613(11) 0.5840(9) 0.063(3) Uani 0.463(10) 1 d PDU . 1
C7' C 0.5708(8) 0.4788(6) 0.5241(8) 0.071(3) Uani 0.537(10) 1 d PDU A 2
C8' C 0.6412(15) 0.4571(14) 0.5538(15) 0.071(4) Uani 0.268(5) 1 d PDU A 2
H8'A H 0.6670 0.4348 0.5135 0.085 Uiso 0.268(5) 1 calc PR A 2
C9' C 0.6693(19) 0.4687(16) 0.6373(15) 0.077(4) Uani 0.268(5) 1 d PDU A 2
H9'A H 0.7127 0.4524 0.6540 0.092 Uiso 0.268(5) 1 calc PR A 2
C10' C 0.6340(17) 0.5059(16) 0.7023(17) 0.073(4) Uani 0.268(5) 1 d PDU A 2
H10B H 0.6540 0.5148 0.7603 0.088 Uiso 0.268(5) 1 calc PR A 2
C11' C 0.5702(17) 0.5268(16) 0.6741(15) 0.070(4) Uani 0.268(5) 1 d PDU A 2
H11B H 0.5465 0.5496 0.7162 0.084 Uiso 0.268(5) 1 calc PR A 2
C12' C 0.5344(10) 0.5180(10) 0.5858(8) 0.070(3) Uani 0.537(10) 1 d PDU . 2
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'
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
O1 Ni1 O2 92.99(10) . .
O1 Ni1 O2 92.99(10) . 5_655
O2 Ni1 O2 174.0(2) . 5_655
O1 Ni1 O3 93.00(10) . .
O2 Ni1 O3 90.0(2) . .
O2 Ni1 O3 89.7(2) 5_655 .
O1 Ni1 O3 93.00(10) . 5_655
O2 Ni1 O3 89.7(2) . 5_655
O2 Ni1 O3 90.0(2) 5_655 5_655
O3 Ni1 O3 174.0(2) . 5_655
O1 Ni1 N1 180.000(1) . .
O2 Ni1 N1 87.01(10) . .
O2 Ni1 N1 87.01(10) 5_655 .
O3 Ni1 N1 87.00(10) . .
O3 Ni1 N1 87.00(10) 5_655 .
Ni1 O1 Ni1 120.0 3_665 .
Ni1 O1 Ni1 120.0 3_665 2_655
Ni1 O1 Ni1 120.0 . 2_655
C1 N1 C1 116.4(6) 5_655 .
C1 N1 Ni1 121.8(3) 5_655 .
C1 N1 Ni1 121.8(3) . .
O2 C5 O3 127.2(4) . 2_655
O2 C5 C6 116.6(4) . .
O3 C5 C6 116.2(4) 2_655 .
C5 O2 Ni1 134.3(3) . .
C4 N2 C4 114.1(8) . 2_765
C5 O3 Ni1 134.1(3) 3_665 .
C12' C6 C12 40.5(7) 7_666 7_666
C12' C6 C7 108.7(8) 7_666 .
C12 C6 C7 120.4(8) 7_666 .
C12' C6 C7' 121.8(7) 7_666 .
C12 C6 C7' 107.6(8) 7_666 .
C7 C6 C7' 34.5(4) . .
C12' C6 C5 120.5(6) 7_666 .
C12 C6 C5 120.8(6) 7_666 .
C7 C6 C5 118.6(7) . .
C7' C6 C5 117.7(6) . .
N1 C1 C2 124.3(5) . .
C2 C3 C2 118.8(7) 5_655 .
C2 C3 C4 120.6(4) 5_655 .
C2 C3 C4 120.6(4) . .
N2 C4 N2 125.9(8) . 3_675
N2 C4 C3 117.1(4) . .
N2 C4 C3 117.1(4) 3_675 .
C3 C2 C1 118.1(5) . .
C8 C7 C12 117.5(15) . .
C8 C7 C6 124.7(14) . .
C12 C7 C6 117.7(11) . .
C7 C8 C9 126(2) . .
C10 C9 C8 117(3) . .
C11 C10 C9 117(3) . .
C10 C11 C12 127(2) . .
C6 C12 C7 121.1(11) 7_666 .
C6 C12 C11 122.6(14) 7_666 .
C7 C12 C11 114.8(16) . .
C6 C7' C12' 116.2(11) . .
C6 C7' C8' 124.7(12) . .
C12' C7' C8' 119.0(14) . .
C9' C8' C7' 122(2) . .
C8' C9' C10' 122(3) . .
C11' C10' C9' 116(2) . .
C10' C11' C12' 128(2) . .
C6 C12' C7' 121.8(10) 7_666 .
C6 C12' C11' 124.1(13) 7_666 .
C7' C12' C11' 113.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.9892(6) .
Ni1 O2 2.046(3) .
Ni1 O2 2.046(3) 5_655
Ni1 O3 2.050(3) .
Ni1 O3 2.050(3) 5_655
Ni1 N1 2.107(5) .
O1 Ni1 1.9892(6) 3_665
O1 Ni1 1.9892(6) 2_655
N1 C1 1.316(6) 5_655
N1 C1 1.316(6) .
C5 O2 1.217(6) .
C5 O3 1.219(6) 2_655
C5 C6 1.519(6) .
N2 C4 1.333(5) .
N2 C4 1.333(5) 2_765
O3 C5 1.219(6) 3_665
C6 C12' 1.370(14) 7_666
C6 C12 1.382(16) 7_666
C6 C7 1.427(14) .
C6 C7' 1.433(13) .
C1 C2 1.374(8) .
C3 C2 1.369(7) 5_655
C3 C2 1.369(7) .
C3 C4 1.510(10) .
C4 N2 1.333(5) 3_675
C7 C8 1.41(3) .
C7 C12 1.417(17) .
C8 C9 1.42(3) .
C9 C10 1.40(3) .
C10 C11 1.39(3) .
C11 C12 1.47(3) .
C12 C6 1.382(15) 7_666
C7' C12' 1.444(16) .
C7' C8' 1.47(3) .
C8' C9' 1.34(3) .
C9' C10' 1.44(3) .
C10' C11' 1.35(3) .
C11' C12' 1.45(2) .
C12' C6 1.370(14) 7_666
