#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/18/4001878.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_4001878
loop_
_publ_author_name
'Jeong, Seok'
'Kim, Dongwook'
'Shin, Sunyoung'
'Moon, Dohyun'
'Cho, Sung June'
'Lah, Myoung Soo'
_publ_section_title
;
 Combinational Synthetic Approaches for Isoreticular and Polymorphic
 Metal--Organic Frameworks with Tuned Pore Geometries and Surface
 Properties
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1711
_journal_paper_doi               10.1021/cm404239s
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'C13 H8 N2 Ni O6'
_chemical_formula_weight         346.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_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            3
_cell_length_a                   16.571(2)
_cell_length_b                   16.571(2)
_cell_length_c                   6.9253(14)
_cell_measurement_reflns_used    15921
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.68
_cell_measurement_theta_min      8.19
_cell_volume                     1646.9(4)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    'Diamond 3.2,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_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  0.1378
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15921
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.974
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.57(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1449
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0990
_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)+(0.1426P)²+3.7549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                1359
_reflns_number_total             1449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm404239s_si_003.cif
_cod_data_source_block           l12_024p-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1646.9(5)
_cod_original_sg_symbol_H-M      P-62m
_cod_database_code               4001878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'y, x, z'
'-x, -x+y, z'
'x-y, -y, z'
'x, y, -z'
'-x+y, -x, -z'
'-y, x-y, -z'
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 0.32130(8) 0.32130(8) 0.5000 0.0317(5) Uani 1 4 d S
O1 O 0.2507(5) 0.1736(4) 0.5000 0.0411(12) Uani 1 2 d SU
O2 O 0.3335(5) 0.4479(5) 0.5000 0.050(2) Uani 1 2 d S
O3 O 0.4782(6) 0.5590(8) 0.5000 0.091(3) Uani 1 2 d SU
C1 C 0.1725(9) 0.1725(9) 0.5000 0.0399(13) Uani 1 4 d SU
C2 C 0.0836(8) 0.0836(8) 0.5000 0.0389(14) Uani 1 4 d SU
C3 C 0.0828(8) 0.0000 0.5000 0.0386(15) Uani 1 4 d SU
H3 H 0.1401 0.0000 0.5000 0.046 Uiso 1 4 calc SR
C4 C 0.3909(8) 0.5292(9) 0.5000 0.056(3) Uani 1 2 d S
C5 C 0.3617(9) 0.6024(8) 0.5000 0.052(3) Uani 1 2 d S
C6 C 0.2681(6) 0.5731(6) 0.5000 0.049(3) Uani 1 2 d S
H6 H 0.2232 0.5085 0.5000 0.059 Uiso 1 2 calc SR
N1 N 0.3214(4) 0.3214(4) 0.2028(11) 0.0384(14) Uani 1 2 d SD
C11 C 0.3644(11) 0.2845(11) 0.096(2) 0.042(3) Uani 0.50 1 d PU
C12 C 0.4033(14) 0.360(3) 0.1000(14) 0.093(13) Uani 0.25 1 d PDU
C13 C 0.2391(14) 0.280(3) 0.1006(14) 0.091(13) Uani 0.25 1 d PDU
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
O2 Ni1 O2 110.0(4) . 6_556
O2 Ni1 N1 89.97(10) . 6_556
O2 Ni1 N1 89.97(10) 6_556 6_556
O2 Ni1 N1 89.97(10) . .
O2 Ni1 N1 89.97(10) 6_556 .
N1 Ni1 N1 179.9(5) 6_556 .
O2 Ni1 O1 93.6(3) . 6_556
O2 Ni1 O1 156.5(3) 6_556 6_556
N1 Ni1 O1 90.04(15) 6_556 6_556
N1 Ni1 O1 90.04(15) . 6_556
O2 Ni1 O1 156.5(3) . .
O2 Ni1 O1 93.6(3) 6_556 .
N1 Ni1 O1 90.04(15) 6_556 .
N1 Ni1 O1 90.04(15) . .
O1 Ni1 O1 62.9(4) 6_556 .
C1 O1 Ni1 89.3(7) . .
C4 O2 Ni1 141.6(8) . .
O1 C1 O1 118.6(13) 6_556 .
O1 C1 C2 120.7(6) 6_556 .
O1 C1 C2 120.7(6) . .
C3 C2 C3 118.9(15) 2 .
C3 C2 C1 120.5(7) 2 .
C3 C2 C1 120.5(7) . .
C2 C3 C2 121.1(15) . 3
O2 C4 O3 123.0(12) . .
O2 C4 C5 120.6(10) . .
O3 C4 C5 116.4(11) . .
C6 C5 C6 121.1(10) 2_665 .
C6 C5 C4 120.7(11) 2_665 .
C6 C5 C4 118.2(10) . .
C5 C6 C5 118.9(10) 3_565 .
C11 N1 C11 114.1(12) . 7
C11 N1 C12 94.2(15) . 7
C11 N1 C12 46.6(19) 7 7
C11 N1 C12 46.6(19) . .
C11 N1 C12 94.2(15) 7 .
C12 N1 C12 54(3) 7 .
C11 N1 C13 96.1(15) . .
C11 N1 C13 52.4(18) 7 .
C12 N1 C13 95(2) 7 .
C12 N1 C13 117.8(10) . .
C11 N1 C13 52.4(18) . 7
C11 N1 C13 96.1(15) 7 7
C12 N1 C13 117.8(10) 7 7
C12 N1 C13 95(2) . 7
C13 N1 C13 51(3) . 7
C11 N1 Ni1 122.9(6) . .
C11 N1 Ni1 122.9(6) 7 .
C12 N1 Ni1 121.2(7) 7 .
C12 N1 Ni1 121.2(7) . .
C13 N1 Ni1 120.9(7) . .
C13 N1 Ni1 120.9(7) 7 .
C12 C11 C13 124(2) . 7
C12 C11 C11 91.5(10) . 10
C13 C11 C11 91.6(9) 7 10
C12 C11 N1 67.1(13) . .
C13 C11 N1 64.3(12) 7 .
C11 C11 N1 122.9(6) 10 .
C12 C11 C12 52.9(14) . 10
C13 C11 C12 111.5(13) 7 10
C11 C11 C12 38.6(11) 10 10
N1 C11 C12 101.0(13) . 10
C12 C11 C13 112.8(15) . 6
C13 C11 C13 49.9(13) 7 6
C11 C11 C13 41.7(10) 10 6
N1 C11 C13 97.3(13) . 6
C12 C11 C13 69.3(11) 10 6
C12 C11 C12 33(2) . 7
C13 C11 C12 90.7(15) 7 7
C11 C11 C12 90.8(5) 10 7
N1 C11 C12 43.1(8) . 7
C12 C11 C12 59.1(16) 10 7
C13 C11 C12 91.1(11) 6 7
C11 C12 C12 118.9(14) . 7
C11 C12 N1 66.3(15) . .
C12 C12 N1 63.1(17) 7 .
C11 C12 C12 88.5(10) . 10
C12 C12 C12 90.000(1) 7 10
N1 C12 C12 121.2(7) . 10
C11 C12 C11 49.8(15) . 10
C12 C12 C11 107.6(11) 7 10
N1 C12 C11 98.3(16) . 10
C12 C12 C11 38.6(11) 10 10
C11 C12 C12 107.7(10) . 6
C12 C12 C12 48.1(17) 7 6
N1 C12 C12 95(2) . 6
C12 C12 C12 41.9(17) 10 6
C11 C12 C12 67.7(7) 10 6
C11 C12 C11 90.7(16) . 7
C12 C12 C11 28.2(12) 7 7
N1 C12 C11 42.8(9) . 7
C12 C12 C11 89.2(5) 10 7
C11 C12 C11 89.8(11) 10 7
C12 C12 C11 53.1(18) 6 7
C11 C12 C13 29.9(13) . 7
C12 C12 C13 89.0(12) 7 7
N1 C12 C13 42.7(13) . 7
C12 C12 C13 90.1(4) 10 7
C11 C12 C13 57.3(11) 10 7
C12 C12 C13 89.4(9) 6 7
C11 C12 C13 60.9(13) 7 7
C13 C13 C11 117.5(13) 7 7
C13 C13 N1 64.7(16) 7 .
C11 C13 N1 63.4(14) 7 .
C13 C13 C13 89.999(1) 7 10
C11 C13 C13 88.4(9) 7 10
N1 C13 C13 121.0(7) . 10
C13 C13 C11 107.9(10) 7 6
C11 C13 C11 46.8(14) 7 6
N1 C13 C11 94.4(16) . 6
C13 C13 C11 41.7(10) 10 6
C13 C13 C13 49.8(18) 7 6
C11 C13 C13 106.1(9) 7 6
N1 C13 C13 97(2) . 6
C13 C13 C13 40.2(18) 10 6
C11 C13 C13 68.1(7) 6 6
C13 C13 C12 91.0(12) 7 7
C11 C13 C12 26.5(12) 7 7
N1 C13 C12 42.7(13) . 7
C13 C13 C12 89.9(4) 10 7
C11 C13 C12 53.4(10) 6 7
C13 C13 C12 90.5(8) 6 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.005(8) .
Ni1 O2 2.005(8) 6_556
Ni1 N1 2.058(8) 6_556
Ni1 N1 2.058(8) .
Ni1 O1 2.120(6) 6_556
Ni1 O1 2.120(6) .
O1 C1 1.286(10) .
O2 C4 1.199(15) .
O3 C4 1.274(13) .
C1 O1 1.286(10) 6_556
C1 C2 1.473(19) .
C2 C3 1.379(9) 2
C2 C3 1.379(9) .
C3 C2 1.379(9) 3
C4 C5 1.514(16) .
C5 C6 1.366(15) 2_665
C5 C6 1.374(16) .
C6 C5 1.366(15) 3_565
N1 C11 1.366(13) .
N1 C11 1.366(13) 7
N1 C12 1.375(17) 7
N1 C12 1.375(17) .
N1 C13 1.377(17) .
N1 C13 1.377(17) 7
C11 C12 1.08(4) .
C11 C13 1.21(4) 7
C11 C11 1.33(3) 10
C11 C12 1.74(3) 10
C11 C13 1.82(3) 6
C11 C12 2.01(3) 7
C12 C12 1.24(7) 7
C12 C12 1.38(2) 10
C12 C11 1.74(3) 10
C12 C12 1.86(5) 6
C12 C11 2.01(3) 7
C12 C13 2.02(4) 7
C13 C13 1.18(7) 7
C13 C11 1.21(4) 7
C13 C13 1.39(2) 10
C13 C11 1.82(3) 6
C13 C13 1.82(5) 6
C13 C12 2.02(4) 7
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
1 -0.009 -0.006 -0.009 772.9 8.8
