#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:00:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179030 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/28/4122828.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_4122828
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 Co N2 O6'
_chemical_formula_weight         649.58
_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                96.72(3)
_cell_angle_beta                 96.87(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                   17.422(3)
_cell_measurement_temperature    153(2)
_cell_volume                     716.2(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 0.998
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0194
_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            6990
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.8231
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             339
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0291
_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)+(0.0444P)²+0.3305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                2375
_reflns_number_total             2531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508962m_si_004.cif
_cod_data_source_block           84-1
_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        716.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122828
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 0.3062(3) 0.2175(2) 0.20999(10) 0.0133(3) Uani 1 1 d .
C2 C 0.1981(3) 0.3413(2) 0.25477(10) 0.0154(4) Uani 1 1 d .
H2 H 0.0443 0.3550 0.2386 0.018 Uiso 1 1 calc R
C3 C 0.3081(3) 0.4476(2) 0.32346(10) 0.0161(4) Uani 1 1 d .
H3 H 0.2292 0.5335 0.3534 0.019 Uiso 1 1 calc R
C4 C 0.5280(3) 0.4302(2) 0.34854(10) 0.0144(4) Uani 1 1 d .
C5 C 0.6326(3) 0.2999(3) 0.30515(10) 0.0167(4) Uani 1 1 d .
H5 H 0.7837 0.2808 0.3228 0.020 Uiso 1 1 calc R
C6 C 0.5237(3) 0.1950(2) 0.23598(10) 0.0159(4) Uani 1 1 d .
H6 H 0.6013 0.1070 0.2066 0.019 Uiso 1 1 calc R
C7 C 0.6515(3) 0.5566(2) 0.41855(10) 0.0153(4) Uani 1 1 d .
C8 C 0.5887(3) 0.5603(2) 0.49014(10) 0.0162(4) Uani 1 1 d .
H8 H 0.6721 0.6525 0.5304 0.019 Uiso 1 1 calc R
C9 C 0.8402(3) 0.6850(2) 0.40447(11) 0.0172(4) Uani 1 1 d .
C10 C 1.0210(3) 0.7495(3) 0.46230(11) 0.0208(4) Uani 1 1 d .
H10 H 1.0230 0.7053 0.5119 0.025 Uiso 1 1 calc R
C11 C 1.1927(3) 0.8736(3) 0.44874(13) 0.0296(5) Uani 1 1 d .
H11 H 1.3160 0.9180 0.4885 0.036 Uiso 1 1 calc R
C12 C 1.1889(4) 0.9351(3) 0.37811(14) 0.0346(5) Uani 1 1 d .
H12 H 1.3102 1.0237 0.3684 0.042 Uiso 1 1 calc R
C13 C 1.0130(4) 0.8718(3) 0.32043(14) 0.0354(5) Uani 1 1 d .
H13 H 1.0134 0.9163 0.2710 0.043 Uiso 1 1 calc R
C14 C 0.8401(3) 0.7478(3) 0.33293(12) 0.0257(4) Uani 1 1 d .
H14 H 0.7183 0.7036 0.2926 0.031 Uiso 1 1 calc R
C15 C 0.3082(3) 0.2439(2) -0.06165(10) 0.0173(4) Uani 1 1 d .
H15 H 0.3902 0.1354 -0.0584 0.021 Uiso 1 1 calc R
C16 C 0.6120(3) 0.3867(3) -0.11785(13) 0.0267(4) Uani 1 1 d .
H16A H 0.5922 0.3902 -0.1743 0.040 Uiso 1 1 calc R
H16B H 0.6793 0.2698 -0.1064 0.040 Uiso 1 1 calc R
H16C H 0.7118 0.5016 -0.0919 0.040 Uiso 1 1 calc R
C17 C 0.2742(3) 0.5407(3) -0.09783(13) 0.0272(5) Uani 1 1 d .
H17A H 0.1558 0.5371 -0.0636 0.041 Uiso 1 1 calc R
H17B H 0.2046 0.5335 -0.1521 0.041 Uiso 1 1 calc R
H17C H 0.3760 0.6617 -0.0833 0.041 Uiso 1 1 calc R
C18 C 0.1908(3) 0.1238(2) 0.13162(10) 0.0135(3) Uani 1 1 d .
Co1 Co 0.0000 0.0000 0.0000 0.01237(12) Uani 1 2 d S
N1 N 0.3960(3) 0.3843(2) -0.09001(9) 0.0193(3) Uani 1 1 d .
O1 O 0.29629(19) 0.03438(16) 0.08390(7) 0.0148(3) Uani 1 1 d .
O3 O 0.1238(2) 0.23547(17) -0.03765(7) 0.0180(3) Uani 1 1 d .
O2 O -0.01109(19) 0.14202(16) 0.11291(7) 0.0154(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'
Co Co 0.3494 0.9721 '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'
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 118.20(16) . .
C6 C1 C18 122.03(16) . .
C2 C1 C18 119.58(16) . .
C1 C2 C3 121.30(17) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C4 C3 C2 120.75(16) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 117.67(16) . .
C3 C4 C7 120.61(16) . .
C5 C4 C7 121.65(16) . .
C4 C5 C6 121.64(17) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C1 C6 C5 120.35(16) . .
C1 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C9 120.83(16) . .
C8 C7 C4 123.72(16) . .
C9 C7 C4 115.37(15) . .
C7 C8 C8 125.1(2) . 2_666
C7 C8 H8 117.4 . .
C8 C8 H8 117.4 2_666 .
C14 C9 C10 119.36(17) . .
C14 C9 C7 119.29(17) . .
C10 C9 C7 121.34(17) . .
C11 C10 C9 120.47(19) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 119.4(2) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 120.87(19) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 120.6(2) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C9 119.3(2) . .
C13 C14 H14 120.3 . .
C9 C14 H14 120.3 . .
O3 C15 N1 124.80(17) . .
O3 C15 H15 117.6 . .
N1 C15 H15 117.6 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 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 . .
O2 C18 O1 119.73(16) . .
O2 C18 C1 118.89(15) . .
O1 C18 C1 121.32(15) . .
O3 Co1 O3 180.0 . 2
O3 Co1 O2 93.48(5) . .
O3 Co1 O2 86.52(5) 2 .
O3 Co1 O2 86.52(5) . 2
O3 Co1 O2 93.48(5) 2 2
O2 Co1 O2 180.00(6) . 2
O3 Co1 O1 92.46(6) . 2
O3 Co1 O1 87.54(6) 2 2
O2 Co1 O1 118.96(5) . 2
O2 Co1 O1 61.04(5) 2 2
O3 Co1 O1 87.54(6) . .
O3 Co1 O1 92.46(5) 2 .
O2 Co1 O1 61.04(5) . .
O2 Co1 O1 118.96(5) 2 .
O1 Co1 O1 180.0 2 .
C15 N1 C17 118.15(17) . .
C15 N1 C16 122.72(16) . .
C17 N1 C16 119.07(15) . .
C18 O1 Co1 88.79(10) . .
C15 O3 Co1 120.24(11) . .
C18 O2 Co1 90.35(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.360(2) .
C1 C2 1.364(2) .
C1 C18 1.498(2) .
C2 C3 1.386(2) .
C2 H2 0.9500 .
C3 C4 1.362(2) .
C3 H3 0.9500 .
C4 C5 1.367(3) .
C4 C7 1.488(2) .
C5 C6 1.387(2) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.343(3) .
C7 C9 1.434(2) .
C8 C8 1.390(4) 2_666
C8 H8 0.9500 .
C9 C14 1.369(3) .
C9 C10 1.388(3) .
C10 C11 1.338(3) .
C10 H10 0.9500 .
C11 C12 1.349(3) .
C11 H11 0.9500 .
C12 C13 1.366(3) .
C12 H12 0.9500 .
C13 C14 1.337(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 O3 1.227(2) .
C15 N1 1.247(2) .
C15 H15 0.9500 .
C16 N1 1.436(2) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 N1 1.389(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 O2 1.240(2) .
C18 O1 1.253(2) .
Co1 O3 1.9525(13) .
Co1 O3 1.9525(13) 2
Co1 O2 2.1095(13) .
Co1 O2 2.1095(13) 2
Co1 O1 2.1358(13) 2
Co1 O1 2.1358(13) .
