#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123335.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_4123335
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         'C42 H24 N6 Ni3 O13'
_chemical_formula_sum            'C42 H24 N6 Ni3 O13'
_chemical_formula_weight         996.80
_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                   16.7775(12)
_cell_length_b                   16.7775(12)
_cell_length_c                   15.184(3)
_cell_measurement_temperature    174(2)
_cell_volume                     3701.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25919
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0294
_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)+(0.0388P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                1148
_reflns_number_total             1333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512137t_si_002.cif
_cod_data_source_block           CPM-33a-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_cell_volume        3701.4(9)
_cod_original_sg_symbol_Hall     '-P 6C 2C'
_cod_database_code               4123335
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
Ni1 Ni 0.264705(12) 0.52941(2) 0.7500 0.01291(14) Uani 1 4 d S
O1 O 0.3333 0.6667 0.7500 0.0281(10) Uani 1 12 d S
O2 O 0.17444(9) 0.52095(8) 0.65465(9) 0.0426(4) Uani 1 1 d .
N1 N 0.19175(9) 0.38350(18) 0.7500 0.0235(6) Uani 1 4 d S
N2 N -0.04696(11) 0.04696(11) 0.7500 0.0460(9) Uani 1 4 d S
C1 C 0.14638(16) 0.57319(8) 0.63025(15) 0.0248(5) Uani 1 2 d S
C2 C 0.06976(17) 0.53488(9) 0.56298(16) 0.0312(6) Uani 1 2 d S
C3 C 0.03496(17) 0.44815(14) 0.53126(17) 0.0702(9) Uani 1 1 d .
H3 H 0.0582 0.4115 0.5516 0.084 Uiso 1 1 calc R
C4 C 0.23528(18) 0.33562(17) 0.7500 0.0413(7) Uani 1 2 d S
H4 H 0.2993 0.3678 0.7500 0.050 Uiso 1 2 calc SR
C5 C 0.19072(19) 0.24108(18) 0.7500 0.0477(8) Uani 1 2 d S
H5 H 0.2243 0.2107 0.7500 0.057 Uiso 1 2 calc SR
C6 C 0.09585(12) 0.1917(2) 0.7500 0.0375(10) Uani 1 4 d S
C7 C 0.04452(12) 0.0890(2) 0.7500 0.0388(10) Uani 1 4 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01197(19) 0.0113(2) 0.0153(2) 0.000 0.000 0.00564(12)
O1 0.0095(13) 0.0095(13) 0.065(3) 0.000 0.000 0.0048(6)
O2 0.0496(9) 0.0256(8) 0.0552(9) -0.0139(6) -0.0401(7) 0.0208(7)
N1 0.0150(11) 0.0131(15) 0.0419(17) 0.000 0.000 0.0065(7)
N2 0.0150(13) 0.0150(13) 0.104(3) 0.000 0.000 0.0045(15)
C1 0.0229(14) 0.0250(10) 0.0258(12) -0.0060(5) -0.0120(10) 0.0114(7)
C2 0.0340(15) 0.0262(10) 0.0362(14) -0.0114(6) -0.0227(11) 0.0170(8)
C3 0.089(2) 0.0414(14) 0.0976(19) -0.0371(13) -0.0779(16) 0.0458(14)
C4 0.0137(14) 0.0162(14) 0.091(2) 0.000 0.000 0.0054(12)
C5 0.0222(15) 0.0187(16) 0.104(3) 0.000 0.000 0.0116(13)
C6 0.0175(15) 0.0112(19) 0.082(3) 0.000 0.000 0.0056(9)
C7 0.0169(15) 0.016(2) 0.083(3) 0.000 0.000 0.0080(10)
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 93.44(4) . 11_556
O1 Ni1 O2 93.44(4) . 20
O2 Ni1 O2 89.97(9) 11_556 20
O1 Ni1 O2 93.44(4) . .
O2 Ni1 O2 173.12(7) 11_556 .
O2 Ni1 O2 89.62(9) 20 .
O1 Ni1 O2 93.44(4) . 16_557
O2 Ni1 O2 89.62(9) 11_556 16_557
O2 Ni1 O2 173.12(7) 20 16_557
O2 Ni1 O2 89.97(9) . 16_557
O1 Ni1 N1 180.00(2) . .
O2 Ni1 N1 86.56(4) 11_556 .
O2 Ni1 N1 86.56(4) 20 .
O2 Ni1 N1 86.56(4) . .
O2 Ni1 N1 86.56(4) 16_557 .
Ni1 O1 Ni1 120.0 3_565 .
Ni1 O1 Ni1 120.000(1) 3_565 2_665
Ni1 O1 Ni1 120.0 . 2_665
C1 O2 Ni1 133.68(12) . .
C4 N1 C4 116.9(3) . 20
C4 N1 Ni1 121.57(15) . .
C4 N1 Ni1 121.57(15) 20 .
C7 N2 C7 114.7(4) 2 .
O2 C1 O2 127.3(2) 21_565 .
O2 C1 C2 116.36(11) 21_565 .
O2 C1 C2 116.36(11) . .
C3 C2 C3 118.0(2) 21_565 .
C3 C2 C1 120.97(11) 21_565 .
C3 C2 C1 120.97(11) . .
C2 C3 C3 120.98(11) . 9_556
N1 C4 C5 123.5(3) . .
C4 C5 C6 119.5(3) . .
C5 C6 C5 117.3(3) 20 .
C5 C6 C7 121.36(16) 20 .
C5 C6 C7 121.36(16) . .
N2 C7 N2 125.3(4) 3 .
N2 C7 C6 117.35(19) 3 .
N2 C7 C6 117.35(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.9943(4) .
Ni1 O2 2.0481(11) 11_556
Ni1 O2 2.0481(11) 20
Ni1 O2 2.0481(11) .
Ni1 O2 2.0481(11) 16_557
Ni1 N1 2.120(3) .
O1 Ni1 1.9943(4) 3_565
O1 Ni1 1.9943(4) 2_665
O2 C1 1.2408(15) .
N1 C4 1.329(3) .
N1 C4 1.329(3) 20
N2 C7 1.331(2) 2
N2 C7 1.331(2) .
C1 O2 1.2408(15) 21_565
C1 C2 1.511(3) .
C2 C3 1.357(2) 21_565
C2 C3 1.357(2) .
C3 C3 1.390(4) 9_556
C4 C5 1.374(3) .
C5 C6 1.379(3) .
C6 C5 1.379(3) 20
C6 C7 1.492(5) .
C7 N2 1.331(2) 3
