#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:00:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179030 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/28/4122827.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_4122827
loop_
_publ_author_name
'Guo, Yuexin'
'Feng, Xiao'
'Han, Tianyu'
'Wang, Shan'
'Lin, Zhengguo'
'Dong, Yuping'
'Wang, Bo'
_publ_section_title
;
 Tuning the luminescence of metal-organic frameworks for detection of
 energetic heterocyclic compounds.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15485
_journal_page_last               15488
_journal_paper_doi               10.1021/ja508962m
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C36 H34 N2 Ni O6'
_chemical_formula_weight         649.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.67(3)
_cell_angle_beta                 96.82(3)
_cell_angle_gamma                96.00(3)
_cell_formula_units_Z            1
_cell_length_a                   6.0000(12)
_cell_length_b                   7.0000(14)
_cell_length_c                   17.544(3)
_cell_measurement_temperature    153(2)
_cell_volume                     719.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7013
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_correction_T_min  0.8277
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0320
_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)+(0.0384P)²+0.4449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                2362
_reflns_number_total             2538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508962m_si_003.cif
_cod_data_source_block           lzg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4122826--4122828.cif.
;
_cod_original_cell_volume        719.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 0.8074(3) 0.9483(3) 0.32264(11) 0.0159(4) Uani 1 1 d .
H1 H 0.7289 1.0348 0.3528 0.019 Uiso 1 1 calc R
C5 C 1.1311(3) 0.7999(3) 0.30402(11) 0.0162(4) Uani 1 1 d .
H5 H 1.2820 0.7804 0.3214 0.019 Uiso 1 1 calc R
C4 C 1.0212(3) 0.6947(3) 0.23454(11) 0.0160(4) Uani 1 1 d .
H4 H 1.0982 0.6056 0.2050 0.019 Uiso 1 1 calc R
C3 C 0.8037(3) 0.7181(2) 0.20841(10) 0.0129(4) Uani 1 1 d .
C2 C 0.6970(3) 0.8424(3) 0.25384(11) 0.0152(4) Uani 1 1 d .
H2 H 0.5434 0.8566 0.2379 0.018 Uiso 1 1 calc R
C15 C 0.6871(3) 0.6246(2) 0.13006(11) 0.0130(4) Uani 1 1 d .
C13 C 1.5220(3) 1.2503(3) 0.46219(12) 0.0205(4) Uani 1 1 d .
H13 H 1.5237 1.2069 0.5113 0.025 Uiso 1 1 calc R
C12 C 1.6941(4) 1.3745(3) 0.44877(14) 0.0296(5) Uani 1 1 d .
H12 H 1.8177 1.4198 0.4884 0.036 Uiso 1 1 calc R
C11 C 1.6906(4) 1.4356(3) 0.37781(15) 0.0351(6) Uani 1 1 d .
H11 H 1.8127 1.5237 0.3686 0.042 Uiso 1 1 calc R
C10 C 1.5144(4) 1.3722(3) 0.31977(15) 0.0355(6) Uani 1 1 d .
H10 H 1.5146 1.4162 0.2708 0.043 Uiso 1 1 calc R
C9 C 1.3416(4) 1.2475(3) 0.33239(12) 0.0256(5) Uani 1 1 d .
H9 H 1.2197 1.2021 0.2922 0.031 Uiso 1 1 calc R
C8 C 1.3411(3) 1.1852(3) 0.40402(11) 0.0168(4) Uani 1 1 d .
C7 C 1.1518(3) 1.0568(3) 0.41807(11) 0.0153(4) Uani 1 1 d .
C6 C 1.0275(3) 0.9304(3) 0.34778(10) 0.0141(4) Uani 1 1 d .
C14 C 1.0889(3) 1.0602(3) 0.49018(11) 0.0162(4) Uani 1 1 d .
H14 H 1.1734 1.1525 0.5306 0.019 Uiso 1 1 calc R
C18 C -0.1101(3) 0.1166(3) 0.11661(13) 0.0253(5) Uani 1 1 d .
H18A H -0.1765 0.2339 0.1059 0.038 Uiso 1 1 calc R
H18B H -0.0915 0.1128 0.1726 0.038 Uiso 1 1 calc R
H18C H -0.2100 0.0016 0.0898 0.038 Uiso 1 1 calc R
C17 C 0.2282(4) -0.0375(3) 0.09749(13) 0.0258(5) Uani 1 1 d .
H17A H 0.3488 -0.0346 0.0644 0.039 Uiso 1 1 calc R
H17B H 0.1263 -0.1590 0.0820 0.039 Uiso 1 1 calc R
H17C H 0.2947 -0.0294 0.1518 0.039 Uiso 1 1 calc R
C16 C 0.1978(3) 0.2589(3) 0.06084(11) 0.0168(4) Uani 1 1 d .
H16 H 0.1160 0.3671 0.0572 0.020 Uiso 1 1 calc R
N1 N 0.1075(3) 0.1188(2) 0.08939(10) 0.0187(4) Uani 1 1 d .
Ni1 Ni 0.5000 0.5000 0.0000 0.01217(12) Uani 1 2 d S
O3 O 0.3832(2) 0.26661(18) 0.03736(8) 0.0171(3) Uani 1 1 d .
O1 O 0.4857(2) 0.64331(17) 0.11106(7) 0.0149(3) Uani 1 1 d .
O2 O 0.7914(2) 0.53336(17) 0.08188(7) 0.0139(3) Uani 1 1 d .
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'
Ni Ni 0.3393 1.1124 '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'
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
C6 C1 C2 120.99(18) . .
C6 C1 H1 119.5 . .
C2 C1 H1 119.5 . .
C6 C5 C4 121.52(18) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C3 C4 C5 120.63(18) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C2 C3 C4 117.79(18) . .
C2 C3 C15 119.58(17) . .
C4 C3 C15 122.47(17) . .
C3 C2 C1 121.44(18) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
O1 C15 O2 119.09(17) . .
O1 C15 C3 119.49(17) . .
O2 C15 C3 121.36(17) . .
O1 C15 Ni1 59.26(10) . .
O2 C15 Ni1 59.89(9) . .
C3 C15 Ni1 175.22(12) . .
C12 C13 C8 119.8(2) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
C13 C12 C11 119.7(2) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C11 C10 121.2(2) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C9 C10 C11 119.7(2) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C9 C8 119.9(2) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C8 C13 119.62(18) . .
C9 C8 C7 119.70(18) . .
C13 C8 C7 120.66(18) . .
C14 C7 C8 121.36(17) . .
C14 C7 C6 123.71(17) . .
C8 C7 C6 114.86(16) . .
C5 C6 C1 117.54(17) . .
C5 C6 C7 121.54(17) . .
C1 C6 C7 120.84(17) . .
C7 C14 C14 125.6(2) . 2_776
C7 C14 H14 117.2 . .
C14 C14 H14 117.2 2_776 .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O3 C16 N1 125.26(18) . .
O3 C16 H16 117.4 . .
N1 C16 H16 117.4 . .
C16 N1 C17 118.02(18) . .
C16 N1 C18 123.32(17) . .
C17 N1 C18 118.61(16) . .
O3 Ni1 O3 179.999(1) . 2_665
O3 Ni1 O1 93.74(6) . 2_665
O3 Ni1 O1 86.26(6) 2_665 2_665
O3 Ni1 O1 86.26(6) . .
O3 Ni1 O1 93.74(6) 2_665 .
O1 Ni1 O1 180.0 2_665 .
O3 Ni1 O2 91.03(6) . .
O3 Ni1 O2 88.97(6) 2_665 .
O1 Ni1 O2 118.07(5) 2_665 .
O1 Ni1 O2 61.93(5) . .
O3 Ni1 O2 88.97(6) . 2_665
O3 Ni1 O2 91.03(6) 2_665 2_665
O1 Ni1 O2 61.93(5) 2_665 2_665
O1 Ni1 O2 118.07(5) . 2_665
O2 Ni1 O2 180.0 . 2_665
O3 Ni1 C15 90.77(6) . 2_665
O3 Ni1 C15 89.23(6) 2_665 2_665
O1 Ni1 C15 30.76(6) 2_665 2_665
O1 Ni1 C15 149.24(6) . 2_665
O2 Ni1 C15 148.81(6) . 2_665
O2 Ni1 C15 31.19(6) 2_665 2_665
O3 Ni1 C15 89.23(6) . .
O3 Ni1 C15 90.77(6) 2_665 .
O1 Ni1 C15 149.24(6) 2_665 .
O1 Ni1 C15 30.76(6) . .
O2 Ni1 C15 31.19(6) . .
O2 Ni1 C15 148.81(6) 2_665 .
C15 Ni1 C15 180.0 2_665 .
C16 O3 Ni1 119.15(12) . .
C15 O1 Ni1 89.98(11) . .
C15 O2 Ni1 88.92(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.366(3) .
C1 C2 1.383(3) .
C1 H1 0.9500 .
C5 C6 1.362(3) .
C5 C4 1.390(3) .
C5 H5 0.9500 .
C4 C3 1.365(3) .
C4 H4 0.9500 .
C3 C2 1.362(3) .
C3 C15 1.498(3) .
C2 H2 0.9500 .
C15 O1 1.241(2) .
C15 O2 1.256(2) .
C15 Ni1 2.426(2) .
C13 C12 1.343(3) .
C13 C8 1.391(3) .
C13 H13 0.9500 .
C12 C11 1.368(3) .
C12 H12 0.9500 .
C11 C10 1.370(4) .
C11 H11 0.9500 .
C10 C9 1.343(3) .
C10 H10 0.9500 .
C9 C8 1.384(3) .
C9 H9 0.9500 .
C8 C7 1.439(3) .
C7 C14 1.360(3) .
C7 C6 1.487(3) .
C14 C14 1.394(4) 2_776
C14 H14 0.9500 .
C18 N1 1.441(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17 N1 1.387(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C16 O3 1.230(2) .
C16 N1 1.261(2) .
C16 H16 0.9500 .
Ni1 O3 1.9353(13) .
Ni1 O3 1.9353(13) 2_665
Ni1 O1 2.0847(14) 2_665
Ni1 O1 2.0848(14) .
Ni1 O2 2.0986(14) .
Ni1 O2 2.0986(14) 2_665
Ni1 C15 2.426(2) 2_665
