#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123339.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_4123339
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 H30 N6 Ni3 O13'
_chemical_formula_sum            'C54 H30 N6 Ni3 O13'
_chemical_formula_weight         1146.97
_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                   16.6706(2)
_cell_length_b                   16.6706(2)
_cell_length_c                   20.9026(4)
_cell_measurement_temperature    174(2)
_cell_volume                     5030.76(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22145
_diffrn_reflns_theta_full        24.31
_diffrn_reflns_theta_max         24.31
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                2096
_reflns_number_total             2748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512137t_si_002.cif
_cod_data_source_block           CPM-34-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               4123339
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 0.735323(12) 0.47065(2) 0.2500 0.03350(18) Uani 1 2 d SU . .
O1 O 0.6667 0.3333 0.2500 0.0485(12) Uani 1 6 d SU . .
N1 N 0.80756(10) 0.6151(2) 0.2500 0.0632(10) Uani 1 2 d SU . .
O3 O 0.65410(15) 0.47871(13) 0.31946(11) 0.0785(7) Uani 1 1 d U A .
N2 N 1.04742(11) 0.95258(11) 0.2500 0.0752(12) Uani 1 2 d SU . .
O2 O 0.82450(15) 0.47848(13) 0.31923(11) 0.0784(7) Uani 1 1 d U . .
C1 C 0.7638(2) 0.66327(19) 0.25006(19) 0.0785(11) Uani 1 1 d U . .
H1A H 0.6994 0.6307 0.2503 0.094 Uiso 1 1 calc R . .
C5 C 0.5769(2) 0.4231(2) 0.34019(15) 0.0564(7) Uani 1 1 d U . .
C4 C 0.95506(13) 0.9101(3) 0.2500 0.0726(14) Uani 1 2 d SU . .
C2 C 0.8079(2) 0.75849(19) 0.24983(19) 0.0878(12) Uani 1 1 d U . .
H2A H 0.7742 0.7892 0.2496 0.105 Uiso 1 1 calc R . .
C3 C 0.90371(13) 0.8074(3) 0.2500 0.0742(14) Uani 1 2 d SU . .
C6 C 0.5624(6) 0.4694(7) 0.3984(6) 0.067(3) Uani 0.512(8) 1 d PDU A 1
C7 C 0.6215(6) 0.5630(6) 0.4151(4) 0.118(4) Uani 0.512(8) 1 d PDU A 1
H7A H 0.6723 0.6003 0.3894 0.142 Uiso 0.512(8) 1 calc PR A 1
C8 C 0.6047(6) 0.5996(6) 0.4686(4) 0.133(4) Uani 0.512(8) 1 d PDU A 1
H8A H 0.6440 0.6616 0.4787 0.160 Uiso 0.512(8) 1 calc PR A 1
C9 C 0.5311(8) 0.5461(7) 0.5075(5) 0.073(3) Uani 0.512(8) 1 d PDU . 1
C10 C 0.4909(6) 0.4204(5) 0.4348(4) 0.083(3) Uani 0.512(8) 1 d PDU . 1
H10A H 0.4508 0.3593 0.4229 0.100 Uiso 0.512(8) 1 calc PR A 1
C6' C 0.5296(8) 0.4360(7) 0.3980(6) 0.068(3) Uani 0.488(8) 1 d PDU A 2
C7' C 0.4370(6) 0.3781(6) 0.4151(4) 0.107(3) Uani 0.488(8) 1 d PDU A 2
H7'A H 0.3994 0.3269 0.3897 0.128 Uiso 0.488(8) 1 calc PR A 2
C8' C 0.4010(6) 0.3955(6) 0.4683(4) 0.119(3) Uani 0.488(8) 1 d PDU A 2
H8'A H 0.3390 0.3558 0.4783 0.143 Uiso 0.488(8) 1 calc PR A 2
C9' C 0.4534(8) 0.4704(9) 0.5083(6) 0.081(4) Uani 0.488(8) 1 d PDU . 2
C10' C 0.5803(5) 0.5090(6) 0.4352(4) 0.077(3) Uani 0.488(8) 1 d PDU . 2
H10B H 0.6415 0.5489 0.4235 0.092 Uiso 0.488(8) 1 calc PR A 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 93.19(6) . 5_655
O1 Ni1 O2 93.19(5) . .
O2 Ni1 O2 173.62(11) 5_655 .
O1 Ni1 O3 93.28(6) . .
O2 Ni1 O3 90.94(11) 5_655 .
O2 Ni1 O3 88.70(10) . .
O1 Ni1 O3 93.28(5) . 5_655
O2 Ni1 O3 88.70(10) 5_655 5_655
O2 Ni1 O3 90.94(11) . 5_655
O3 Ni1 O3 173.44(11) . 5_655
O1 Ni1 N1 180.0 . .
O2 Ni1 N1 86.81(6) 5_655 .
O2 Ni1 N1 86.81(5) . .
O3 Ni1 N1 86.72(6) . .
O3 Ni1 N1 86.72(5) 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 116.9(3) 5_655 .
C1 N1 Ni1 121.57(16) 5_655 .
C1 N1 Ni1 121.57(17) . .
C5 O3 Ni1 133.03(18) . .
C4 N2 C4 114.7(4) . 2_765
C5 O2 Ni1 133.40(18) 3_665 .
N1 C1 C2 124.0(3) . .
O2 C5 O3 128.2(3) 2_655 .
O2 C5 C6' 105.1(4) 2_655 .
O3 C5 C6' 126.7(5) . .
O2 C5 C6 126.1(4) 2_655 .
O3 C5 C6 105.7(4) . .
C6' C5 C6 20.9(4) . .
N2 C4 N2 125.3(4) . 3_675
N2 C4 C3 117.34(19) . .
N2 C4 C3 117.34(19) 3_675 .
C1 C2 C3 118.3(3) . .
C2 C3 C2 118.6(4) 5_655 .
C2 C3 C4 120.71(18) 5_655 .
C2 C3 C4 120.71(18) . .
C10 C6 C7 117.6(10) . .
C10 C6 C5 118.4(8) . .
C7 C6 C5 123.9(7) . .
C8 C7 C6 120.7(9) . .
C7 C8 C9 120.8(8) . .
C8 C9 C9 121.0(11) . 7_666
C8 C9 C10 124.1(8) . 7_666
C9 C9 C10 114.8(11) 7_666 7_666
C6 C10 C9 124.9(8) . 7_666
C10' C6' C7' 117.4(10) . .
C10' C6' C5 117.3(8) . .
C7' C6' C5 125.3(8) . .
C8' C7' C6' 120.8(9) . .
C7' C8' C9' 122.5(8) . .
C8' C9' C9' 117.3(11) . 7_666
C8' C9' C10' 124.8(9) . 7_666
C9' C9' C10' 117.9(13) 7_666 7_666
C6' C10' C9' 124.0(9) . 7_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.9824(4) .
Ni1 O2 2.0316(19) 5_655
Ni1 O2 2.0316(19) .
Ni1 O3 2.0351(19) .
Ni1 O3 2.0351(19) 5_655
Ni1 N1 2.086(3) .
O1 Ni1 1.9824(4) 3_665
O1 Ni1 1.9824(4) 2_655
N1 C1 1.328(3) 5_655
N1 C1 1.328(3) .
O3 C5 1.229(3) .
N2 C4 1.335(2) .
N2 C4 1.335(2) 2_765
O2 C5 1.229(3) 3_665
C1 C2 1.376(4) .
C5 O2 1.229(3) 2_655
C5 C6' 1.516(13) .
C5 C6 1.524(13) .
C4 N2 1.335(2) 3_675
C4 C3 1.483(5) .
C2 C3 1.383(4) .
C3 C2 1.383(4) 5_655
C6 C10 1.301(12) .
C6 C7 1.411(12) .
C7 C8 1.368(10) .
C8 C9 1.367(13) .
C9 C9 1.39(2) 7_666
C9 C10 1.451(12) 7_666
C10 C9 1.451(12) 7_666
C6' C10' 1.330(13) .
C6' C7' 1.397(12) .
C7' C8' 1.363(10) .
C8' C9' 1.390(14) .
C9' C9' 1.40(2) 7_666
C9' C10' 1.421(12) 7_666
C10' C9' 1.421(12) 7_666
