#------------------------------------------------------------------------------
#$Date: 2017-03-04 06:53:52 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/56/4125691.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_4125691
loop_
_publ_author_name
'Nandi, Shyamapada'
'Collins, Sean'
'Chakraborty, Debanjan'
'Banerjee, Debasis'
'Thallapally, Praveen K.'
'Woo, Tom K.'
'Vaidhyanathan, Ramanathan'
_publ_section_title
;
 Ultralow Parasitic Energy for Postcombustion CO2 Capture Realized in a
 Nickel Isonicotinate Metal-Organic Framework with Excellent Moisture
 Stability.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1734
_journal_page_last               1737
_journal_paper_doi               10.1021/jacs.6b10455
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C15 H15 N3 Ni O5'
_chemical_formula_sum            'C15 H15 N3 Ni O5'
_chemical_formula_weight         376.01
_chemical_name_common            'Nickel Pyridine carboxylate'
_chemical_name_systematic
; 
 'Nickel Pyridine carboxylate'
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_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                 91.269(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2528(4)
_cell_length_b                   12.5234(8)
_cell_length_c                   10.2768(6)
_cell_measurement_reflns_used    18529
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.50
_cell_measurement_theta_min      3.53
_cell_volume                     804.54(9)
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'fine-focus sealed tube'
_diffrn_measurement_method       APEXII
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18529
_diffrn_reflns_theta_full        68.50
_diffrn_reflns_theta_max         68.50
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block Shape'
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+1.3338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                2938
_reflns_number_total             2950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b10455_si_002.cif
_cod_data_source_block           test_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4125691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -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
Ni01 Ni 0.49480(11) 0.75396(4) 0.83943(8) 0.01202(15) Uani 1 1 d .
O1 O 0.2413(4) 0.34962(18) 0.3929(2) 0.0170(5) Uani 1 1 d .
O3 O 0.7549(4) 1.13308(18) 0.3702(2) 0.0175(5) Uani 1 1 d .
O2 O -0.0631(4) 0.35223(19) 0.4973(2) 0.0171(5) Uani 1 1 d .
O4 O 1.0665(4) 1.1198(2) 0.4742(2) 0.0177(5) Uani 1 1 d .
N2 N 0.6279(4) 0.8429(2) 0.6962(3) 0.0158(6) Uani 1 1 d .
N1 N 0.3611(5) 0.6461(2) 0.7151(3) 0.0147(6) Uani 1 1 d .
C12 C 0.5878(6) 0.9593(3) 0.5134(3) 0.0189(7) Uani 1 1 d .
H12 H 0.5002 0.9862 0.4441 0.023 Uiso 1 1 calc R
C8 C 0.7932(6) 0.9980(3) 0.5337(3) 0.0170(6) Uani 1 1 d .
C9 C 0.9171(5) 0.9546(3) 0.6354(3) 0.0171(7) Uani 1 1 d .
H9 H 1.0602 0.9778 0.6505 0.021 Uiso 1 1 calc R
C3 C 0.4077(6) 0.5191(3) 0.5441(3) 0.0186(7) Uani 1 1 d .
H3 H 0.4951 0.4910 0.4778 0.022 Uiso 1 1 calc R
C4 C 0.4803(5) 0.6032(3) 0.6217(3) 0.0168(7) Uani 1 1 d .
H4 H 0.6191 0.6313 0.6079 0.020 Uiso 1 1 calc R
C11 C 0.5115(5) 0.8809(3) 0.5950(3) 0.0169(7) Uani 1 1 d .
H11 H 0.3721 0.8530 0.5791 0.020 Uiso 1 1 calc R
C10 C 0.8285(5) 0.8777(3) 0.7137(3) 0.0167(6) Uani 1 1 d .
H10 H 0.9133 0.8483 0.7826 0.020 Uiso 1 1 calc R
O100 O 0.5655(5) 0.7125(3) 0.3561(3) 0.0454(8) Uani 1 1 d .
C5 C 0.1645(5) 0.6045(3) 0.7346(3) 0.0167(7) Uani 1 1 d .
H5 H 0.0793 0.6346 0.8007 0.020 Uiso 1 1 calc R
C6 C 0.0826(5) 0.5203(3) 0.6626(3) 0.0155(6) Uani 1 1 d .
H6 H -0.0554 0.4925 0.6791 0.019 Uiso 1 1 calc R
C2 C 0.2079(5) 0.4770(3) 0.5646(3) 0.0161(7) Uani 1 1 d .
C7 C 0.8780(5) 1.0893(3) 0.4550(3) 0.0162(6) Uani 1 1 d .
N100 N 0.8888(6) 0.7290(3) 0.2627(4) 0.0342(8) Uani 1 1 d .
C1 C 0.1220(6) 0.3862(3) 0.4815(3) 0.0164(7) Uani 1 1 d .
C101 C 1.0145(8) 0.7757(4) 0.1610(5) 0.0405(10) Uani 1 1 d .
H10A H 0.9229 0.8212 0.1059 0.061 Uiso 1 1 calc R
H10B H 1.0759 0.7188 0.1080 0.061 Uiso 1 1 calc R
H10C H 1.1300 0.8187 0.2001 0.061 Uiso 1 1 calc R
C100 C 0.9973(10) 0.6603(4) 0.3529(6) 0.0502(12) Uani 1 1 d .
H10D H 1.0018 0.6938 0.4391 0.075 Uiso 1 1 calc R
H10E H 1.1435 0.6478 0.3241 0.075 Uiso 1 1 calc R
H10F H 0.9211 0.5921 0.3576 0.075 Uiso 1 1 calc R
C102 C 0.6782(8) 0.7486(3) 0.2728(5) 0.0351(10) Uani 1 1 d .
H102 H 0.6132 0.7944 0.2098 0.042 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N1 Ni01 N2 94.51(12) . .
N1 Ni01 O1 92.51(10) . 2_565
N2 Ni01 O1 102.69(11) . 2_565
N1 Ni01 O3 105.02(11) . 2_475
N2 Ni01 O3 92.60(11) . 2_475
O1 Ni01 O3 155.80(10) 2_565 2_475
N1 Ni01 O2 89.39(10) . 2_565
N2 Ni01 O2 165.48(11) . 2_565
O1 Ni01 O2 63.10(9) 2_565 2_565
O3 Ni01 O2 99.91(10) 2_475 2_565
N1 Ni01 O4 167.59(11) . 2_475
N2 Ni01 O4 88.87(11) . 2_475
O1 Ni01 O4 98.40(10) 2_565 2_475
O3 Ni01 O4 62.84(9) 2_475 2_475
O2 Ni01 O4 90.29(10) 2_565 2_475
N1 Ni01 C1 91.29(11) . 2_565
N2 Ni01 C1 134.57(12) . 2_565
O1 Ni01 C1 31.96(11) 2_565 2_565
O3 Ni01 C1 129.05(11) 2_475 2_565
O2 Ni01 C1 31.15(11) 2_565 2_565
O4 Ni01 C1 94.84(12) 2_475 2_565
N1 Ni01 C7 136.60(12) . 2_475
N2 Ni01 C7 92.50(11) . 2_475
O1 Ni01 C7 127.39(11) 2_565 2_475
O3 Ni01 C7 31.81(10) 2_475 2_475
O2 Ni01 C7 94.25(10) 2_565 2_475
O4 Ni01 C7 31.11(10) 2_475 2_475
C1 Ni01 C7 113.18(11) 2_565 2_475
C1 O1 Ni01 88.3(2) . 2_464
C7 O3 Ni01 88.26(19) . 2_574
C1 O2 Ni01 86.5(2) . 2_464
C7 O4 Ni01 86.57(19) . 2_574
C10 N2 C11 118.6(3) . .
C10 N2 Ni01 118.6(2) . .
C11 N2 Ni01 122.0(2) . .
C4 N1 C5 118.3(3) . .
C4 N1 Ni01 119.4(2) . .
C5 N1 Ni01 121.7(2) . .
C11 C12 C8 119.2(3) . .
C11 C12 H12 120.4 . .
C8 C12 H12 120.4 . .
C12 C8 C9 118.3(3) . .
C12 C8 C7 121.5(3) . .
C9 C8 C7 120.1(3) . .
C10 C9 C8 119.0(3) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C2 C3 C4 119.2(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
N1 C4 C3 122.3(3) . .
N1 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
N2 C11 C12 122.2(3) . .
N2 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
N2 C10 C9 122.5(3) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
N1 C5 C6 122.7(3) . .
N1 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C2 118.4(3) . .
C5 C6 H6 120.8 . .
C2 C6 H6 120.8 . .
C3 C2 C6 119.1(3) . .
C3 C2 C1 120.9(3) . .
C6 C2 C1 120.0(3) . .
O4 C7 O3 122.0(3) . .
O4 C7 C8 119.3(3) . .
O3 C7 C8 118.7(3) . .
O4 C7 Ni01 62.31(17) . 2_574
O3 C7 Ni01 59.93(16) . 2_574
C8 C7 Ni01 175.1(2) . 2_574
C102 N100 C100 120.8(4) . .
C102 N100 C101 122.1(4) . .
C100 N100 C101 117.2(4) . .
O2 C1 O1 122.0(3) . .
O2 C1 C2 120.1(3) . .
O1 C1 C2 117.8(3) . .
O2 C1 Ni01 62.32(18) . 2_464
O1 C1 Ni01 59.72(17) . 2_464
C2 C1 Ni01 176.9(2) . 2_464
N100 C101 H10A 109.5 . .
N100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
N100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N100 C100 H10D 109.5 . .
N100 C100 H10E 109.5 . .
H10D C100 H10E 109.5 . .
N100 C100 H10F 109.5 . .
H10D C100 H10F 109.5 . .
H10E C100 H10F 109.5 . .
O100 C102 N100 125.0(5) . .
O100 C102 H102 117.5 . .
N100 C102 H102 117.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni01 N1 2.027(3) .
Ni01 N2 2.038(3) .
Ni01 O1 2.079(2) 2_565
Ni01 O3 2.091(2) 2_475
Ni01 O2 2.135(2) 2_565
Ni01 O4 2.143(2) 2_475
Ni01 C1 2.407(3) 2_565
Ni01 C7 2.415(3) 2_475
O1 C1 1.274(4) .
O1 Ni01 2.079(2) 2_464
O3 C7 1.274(4) .
O3 Ni01 2.091(2) 2_574
O2 C1 1.247(4) .
O2 Ni01 2.135(2) 2_464
O4 C7 1.250(4) .
O4 Ni01 2.143(2) 2_574
N2 C10 1.336(4) .
N2 C11 1.343(4) .
N1 C4 1.341(5) .
N1 C5 1.354(4) .
C12 C11 1.383(5) .
C12 C8 1.385(5) .
C12 H12 0.9500 .
C8 C9 1.397(5) .
C8 C7 1.504(5) .
C9 C10 1.379(5) .
C9 H9 0.9500 .
C3 C2 1.376(5) .
C3 C4 1.391(5) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C11 H11 0.9500 .
C10 H10 0.9500 .
O100 C102 1.209(6) .
C5 C6 1.380(5) .
C5 H5 0.9500 .
C6 C2 1.399(5) .
C6 H6 0.9500 .
C2 C1 1.514(5) .
C7 Ni01 2.415(3) 2_574
N100 C102 1.346(7) .
N100 C100 1.425(6) .
N100 C101 1.445(6) .
C1 Ni01 2.407(3) 2_464
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C100 H10D 0.9800 .
C100 H10E 0.9800 .
C100 H10F 0.9800 .
C102 H102 0.9500 .
