#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123341.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_4123341
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         'C66 H36 N6 Ni3 O16'
_chemical_formula_sum            'C66 H36 N6 Ni3 O16'
_chemical_formula_weight         1345.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m 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                   20.6087(2)
_cell_length_b                   20.6087(2)
_cell_length_c                   22.7238(5)
_cell_measurement_temperature    174(2)
_cell_volume                     8358.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      174(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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            101827
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_refine_diff_density_max         2.157
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.592
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.566
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1058
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3364
_refine_ls_wR_factor_ref         0.3604
_reflns_number_gt                2208
_reflns_number_total             2785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512137t_si_002.cif
_cod_data_source_block           CPM-37-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 6C 2C'
_cod_database_code               4123341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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 0.72211(2) 0.27789(2) 0.7500 0.0158(6) Uani 1 4 d SU . .
O1 O 0.6667 0.3333 0.7500 0.029(2) Uani 1 12 d SU . .
O2 O 0.7937(2) 0.3443(2) 0.68547(19) 0.0708(15) Uani 1 1 d U . .
C1 C 0.8144(3) 0.40718(17) 0.6679(2) 0.0297(14) Uani 1 2 d SU . .
C2 C 0.8706(4) 0.43531(19) 0.6180(3) 0.0447(18) Uani 1 2 d SU . .
C3 C 0.9084(12) 0.5082(9) 0.6029(9) 0.062(5) Uani 0.60(3) 1 d PU A 1
H3A H 0.9006 0.5420 0.6245 0.074 Uiso 0.60(3) 1 calc PR A 1
C4 C 0.9586(14) 0.5348(10) 0.5564(10) 0.076(6) Uani 0.60(3) 1 d PU A 1
H4A H 0.9829 0.5855 0.5468 0.092 Uiso 0.60(3) 1 calc PR A 1
C3' C 0.8787(17) 0.4964(16) 0.5812(13) 0.060(6) Uani 0.40(3) 1 d PU A 2
H3'A H 0.8527 0.5213 0.5900 0.072 Uiso 0.40(3) 1 calc PR A 2
C4' C 0.924(2) 0.5164(16) 0.5344(14) 0.072(6) Uani 0.40(3) 1 d PU A 2
H4'A H 0.9247 0.5508 0.5077 0.087 Uiso 0.40(3) 1 calc PR A 2
C5 C 0.9726(5) 0.4863(3) 0.5243(4) 0.078(3) Uani 1 2 d SU . .
N1 N 0.78018(18) 0.21982(18) 0.7500 0.0304(16) Uani 1 4 d SU . .
C8 C 0.8579(2) 0.1421(2) 0.7500 0.061(3) Uani 1 4 d SU . .
C6 C 0.8553(8) 0.2537(8) 0.7500 0.053(4) Uani 0.505(10) 2 d SPU B 1
H6A H 0.8823 0.3058 0.7500 0.064 Uiso 0.505(10) 2 calc SPR B 1
C7 C 0.8938(8) 0.2173(8) 0.7500 0.063(5) Uani 0.505(10) 2 d SPU B 1
H7A H 0.9459 0.2443 0.7500 0.076 Uiso 0.505(10) 2 calc SPR B 1
C6' C 0.7997(4) 0.2003(4) 0.6993(8) 0.059(4) Uani 0.495(10) 2 d SPU B 2
H6'A H 0.7871 0.2129 0.6635 0.071 Uiso 0.495(10) 2 calc SPR B 2
C7' C 0.8387(4) 0.1613(4) 0.7002(10) 0.077(5) Uani 0.495(10) 2 d SPU B 2
H7'A H 0.8516 0.1484 0.6646 0.092 Uiso 0.495(10) 2 calc SPR B 2
N2 N 0.8986(3) 0.1014(3) 0.757(3) 0.082(7) Uani 0.50 2 d SPU . .
C9 C 0.8880(13) 0.0451(11) 0.7215(13) 0.090(8) Uani 0.25 1 d PU . .
O3 O 0.8214(12) -0.0021(12) 0.7000(12) 0.101(5) Uani 0.25 1 d PU B .
C10 C 0.9619(4) 0.0381(4) 0.7189(5) 0.083(4) Uani 0.50 2 d SPDU . .
C11 C 1.0396(4) 0.0792(8) 0.7189(5) 0.094(5) Uani 0.50 2 d SPDU . .
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 92.63(10) . 19_665
O1 Ni1 O2 92.63(10) . 16_557
O2 Ni1 O2 174.7(2) 19_665 16_557
O1 Ni1 O2 92.63(10) . 10_666
O2 Ni1 O2 91.6(3) 19_665 10_666
O2 Ni1 O2 88.1(3) 16_557 10_666
O1 Ni1 O2 92.63(10) . .
O2 Ni1 O2 88.1(3) 19_665 .
O2 Ni1 O2 91.6(3) 16_557 .
O2 Ni1 O2 174.7(2) 10_666 .
O1 Ni1 N1 180.00(3) . .
O2 Ni1 N1 87.37(10) 19_665 .
O2 Ni1 N1 87.37(10) 16_557 .
O2 Ni1 N1 87.37(10) 10_666 .
O2 Ni1 N1 87.37(10) . .
Ni1 O1 Ni1 120.0 . 3_665
Ni1 O1 Ni1 120.0 . 2_655
Ni1 O1 Ni1 120.0 3_665 2_655
C1 O2 Ni1 134.5(3) . .
O2 C1 O2 126.8(5) . 21
O2 C1 C2 116.6(3) . .
O2 C1 C2 116.6(3) 21 .
C3 C2 C3 111.5(16) . 21
C3 C2 C3' 29.8(10) . .
C3 C2 C3' 118.3(8) 21 .
C3 C2 C3' 118.3(8) . 21
C3 C2 C3' 29.8(10) 21 21
C3' C2 C3' 108(2) . 21
C3 C2 C1 121.6(7) . .
C3 C2 C1 121.6(7) 21 .
C3' C2 C1 119.8(11) . .
C3' C2 C1 119.8(11) 21 .
C2 C3 C4 122.5(13) . .
C5 C4 C3 120.1(13) . .
C4' C3' C2 119(2) . .
C3' C4' C5 122(2) . .
C4 C5 C4 112.2(17) 21 .
C4 C5 C4' 32.6(11) 21 21
C4 C5 C4' 117.1(9) . 21
C4 C5 C4' 117.1(9) 21 .
C4 C5 C4' 32.6(11) . .
C4' C5 C4' 103(2) 21 .
C4 C5 C5 121.0(7) 21 13_766
C4 C5 C5 121.0(7) . 13_766
C4' C5 C5 121.2(11) 21 13_766
C4' C5 C5 121.2(11) . 13_766
C6 N1 C6 113.6(13) 19_665 .
C6 N1 C6' 73.5(5) 19_665 16_557
C6 N1 C6' 73.5(5) . 16_557
C6 N1 C6' 73.5(5) 19_665 .
C6 N1 C6' 73.5(5) . .
C6' N1 C6' 117.5(14) 16_557 .
C6 N1 Ni1 123.2(6) 19_665 .
C6 N1 Ni1 123.2(6) . .
C6' N1 Ni1 121.2(7) 16_557 .
C6' N1 Ni1 121.2(7) . .
C7' C8 C7' 117.5(16) . 16_557
C7' C8 C7 74.3(5) . .
C7' C8 C7 74.3(5) 16_557 .
C7' C8 C7 74.3(5) . 19_665
C7' C8 C7 74.3(5) 16_557 19_665
C7 C8 C7 117.0(13) . 19_665
C7' C8 N2 115(3) . 16_557
C7' C8 N2 128(3) 16_557 16_557
C7 C8 N2 121.3(7) . 16_557
C7 C8 N2 121.3(7) 19_665 16_557
C7' C8 N2 128(3) . .
C7' C8 N2 115(3) 16_557 .
C7 C8 N2 121.3(7) . .
C7 C8 N2 121.3(7) 19_665 .
N2 C8 N2 12(5) 16_557 .
C7 C6 N1 124.1(12) . .
C6 C7 C8 120.6(12) . .
N1 C6' C7' 120.5(16) . .
C8 C7' C6' 122.0(17) . .
N2 N2 C9 115(3) 16_557 10_666
N2 N2 C9 115(3) 16_557 16_557
C9 N2 C9 72(3) 10_666 16_557
N2 N2 C9 53(3) 16_557 .
C9 N2 C9 97(2) 10_666 .
C9 N2 C9 62(3) 16_557 .
N2 N2 C9 53(2) 16_557 19_665
C9 N2 C9 62(3) 10_666 19_665
C9 N2 C9 97(2) 16_557 19_665
C9 N2 C9 62(3) . 19_665
N2 N2 C8 84(3) 16_557 .
C9 N2 C8 137(3) 10_666 .
C9 N2 C8 137(3) 16_557 .
C9 N2 C8 123(4) . .
C9 N2 C8 123(4) 19_665 .
N2 C9 C9 65(3) 16_557 16_557
N2 C9 O3 120(2) 16_557 .
C9 C9 O3 111.8(19) 16_557 .
N2 C9 C9 54.1(17) 16_557 19_665
C9 C9 C9 90.000(15) 16_557 19_665
O3 C9 C9 152.9(16) . 19_665
N2 C9 N2 12(5) 16_557 .
C9 C9 N2 53(3) 16_557 .
O3 C9 N2 121(2) . .
C9 C9 N2 59.0(15) 19_665 .
N2 C9 C10 112.9(19) 16_557 .
C9 C9 C10 92.1(12) 16_557 .
O3 C9 C10 127.4(19) . .
C9 C9 C10 64.5(8) 19_665 .
N2 C9 C10 110.5(18) . .
N2 C9 C9 45(2) 16_557 10_666
C9 C9 C9 46.8(16) 16_557 10_666
O3 C9 C9 155(3) . 10_666
C9 C9 C9 43.2(16) 19_665 10_666
N2 C9 C9 38.0(15) . 10_666
C10 C9 C9 73.2(10) . 10_666
C11 C10 C11 123.7(19) . 2_645
C11 C10 C10 90.00(5) . 16_557
C11 C10 C10 90.00(5) 2_645 16_557
C11 C10 C9 143.6(14) . .
C11 C10 C9 92.6(11) 2_645 .
C10 C10 C9 87.9(12) 16_557 .
C11 C10 C9 92.6(11) . 19_665
C11 C10 C9 143.6(14) 2_645 19_665
C10 C10 C9 87.9(12) 16_557 19_665
C9 C10 C9 51.0(16) . 19_665
C11 C10 C11 45.5(5) . 16_557
C11 C10 C11 112.9(12) 2_645 16_557
C10 C10 C11 44.5(5) 16_557 16_557
C9 C10 C11 122.6(14) . 16_557
C9 C10 C11 90.3(11) 19_665 16_557
C11 C10 C11 112.9(12) . 17_647
C11 C10 C11 45.5(5) 2_645 17_647
C10 C10 C11 44.5(5) 16_557 17_647
C9 C10 C11 90.3(11) . 17_647
C9 C10 C11 122.6(14) 19_665 17_647
C11 C10 C11 76.4(11) 16_557 17_647
C10 C11 C10 116.3(19) . 3_765
C10 C11 C11 90.00(5) . 16_557
C10 C11 C11 90.00(5) 3_765 16_557
C10 C11 C10 108.1(13) . 18_767
C10 C11 C10 45.5(5) 3_765 18_767
C11 C11 C10 44.5(5) 16_557 18_767
C10 C11 C10 45.5(5) . 16_557
C10 C11 C10 108.1(13) 3_765 16_557
C11 C11 C10 44.5(5) 16_557 16_557
C10 C11 C10 73.1(11) 18_767 16_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.9791(9) .
Ni1 O2 2.045(3) 19_665
Ni1 O2 2.045(3) 16_557
Ni1 O2 2.045(3) 10_666
Ni1 O2 2.045(3) .
Ni1 N1 2.073(6) .
O1 Ni1 1.9791(9) 3_665
O1 Ni1 1.9791(9) 2_655
O2 C1 1.213(4) .
C1 O2 1.213(4) 21
C1 C2 1.514(8) .
C2 C3 1.347(15) .
C2 C3 1.347(15) 21
C2 C3' 1.45(3) .
C2 C3' 1.45(3) 21
C3 C4 1.386(19) .
C4 C5 1.379(18) .
C3' C4' 1.34(3) .
C4' C5 1.43(3) .
C5 C4 1.379(18) 21
C5 C4' 1.43(3) 21
C5 C5 1.477(13) 13_766
N1 C6 1.343(14) 19_665
N1 C6 1.343(14) .
N1 C6' 1.346(16) 16_557
N1 C6' 1.346(16) .
C8 C7' 1.33(2) .
C8 C7' 1.33(2) 16_557
C8 C7 1.343(15) .
C8 C7 1.343(15) 19_665
C8 N2 1.461(15) 16_557
C8 N2 1.461(15) .
C6 C7 1.338(19) .
C6' C7' 1.39(2) .
N2 N2 0.32(14) 16_557
N2 C9 1.17(4) 10_666
N2 C9 1.17(4) 16_557
N2 C9 1.34(5) .
N2 C9 1.34(5) 19_665
C9 N2 1.17(4) 16_557
C9 C9 1.29(6) 16_557
C9 O3 1.32(3) .
C9 C9 1.38(5) 19_665
C9 C10 1.60(3) .
C9 C9 1.89(5) 10_666
C10 C11 1.389(5) .
C10 C11 1.389(5) 2_645
C10 C10 1.41(2) 16_557
C10 C9 1.60(3) 19_665
C10 C11 1.980(16) 16_557
C10 C11 1.980(16) 17_647
C11 C10 1.389(5) 3_765
C11 C11 1.41(2) 16_557
C11 C10 1.980(16) 18_767
C11 C10 1.980(16) 16_557
