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#$Date: 2021-04-06 12:28:36 +0300 (Tue, 06 Apr 2021) $
#$Revision: 263905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561506.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_1561506
loop_
_publ_author_name
'Dong, Wen-Wen'
'Xia, Liang'
'Peng, Zhen'
'Zhao, Jun'
'Wu, Ya-Pan'
'Zhang, Jian'
'Li, Dong-Sheng'
_publ_section_title
;
 Unique microporous NbO-type CoII/ZnII MOFs from double helical chains:
 Sorption and luminescent properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              170
_journal_page_last               174
_journal_paper_doi               10.1016/j.jssc.2016.03.027
_journal_volume                  238
_journal_year                    2016
_chemical_formula_sum            'C22 H14 Co N12'
_chemical_formula_weight         505.38
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   27.720(5)
_cell_length_b                   27.720(5)
_cell_length_c                   8.840(3)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     5883(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury375R'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1464
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17062
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.862
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.8859
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2313
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+10.1781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1938
_reflns_number_total             2301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           z_sq_d
_cod_original_cell_volume        5882(3)
_cod_database_code               1561506
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.0507(3) Uani 1 2 d S . P . .
N1 N 0.75204(15) 0.62583(16) 0.5939(4) 0.0575(9) Uani 1 1 d . . . . .
N2 N 0.55319(16) 0.56752(16) 0.4160(4) 0.0608(10) Uani 1 1 d . . . . .
N3 N 0.53832(15) 0.52403(15) 0.1935(4) 0.0551(9) Uani 1 1 d . . . . .
N4 N 0.58831(15) 0.53253(15) 0.2443(4) 0.0562(9) Uani 1 1 d . . . . .
N5 N 0.44247(15) 0.51860(16) 0.1354(4) 0.0627(10) Uani 1 1 d . . . . .
N6 N 0.3906(2) 0.5548(2) 0.3364(7) 0.1001(16) Uani 1 1 d . . . . .
C1 C 0.7341(2) 0.5834(2) 0.4969(5) 0.0624(12) Uani 1 1 d . . . . .
H1 H 0.7575 0.5694 0.4744 0.075 Uiso 1 1 calc R U . . .
C2 C 0.68323(19) 0.55969(19) 0.4291(5) 0.0615(12) Uani 1 1 d . . . . .
H2 H 0.6729 0.5304 0.3617 0.074 Uiso 1 1 calc R U . . .
C3 C 0.64696(18) 0.57885(18) 0.4600(4) 0.0533(11) Uani 1 1 d . . . . .
C4 C 0.6644(2) 0.6211(2) 0.5654(5) 0.0662(13) Uani 1 1 d . . . . .
H4 H 0.6408 0.6345 0.5933 0.079 Uiso 1 1 calc R U . . .
C5 C 0.7163(2) 0.6434(2) 0.6291(5) 0.0700(14) Uani 1 1 d . . . . .
H5 H 0.7272 0.6718 0.6997 0.084 Uiso 1 1 calc R U . . .
C6 C 0.59542(18) 0.55883(17) 0.3760(4) 0.0533(11) Uani 1 1 d . . . . .
C7 C 0.51885(18) 0.54481(17) 0.2978(5) 0.0542(11) Uani 1 1 d . . . . .
C8 C 0.46576(18) 0.54129(19) 0.2692(5) 0.0589(11) Uani 1 1 d . . . . .
C9 C 0.4393(2) 0.5582(2) 0.3689(6) 0.0788(15) Uani 1 1 d . . . . .
H9 H 0.4558 0.5726 0.4622 0.095 Uiso 1 1 calc R U . . .
C10 C 0.3688(3) 0.5326(3) 0.2049(8) 0.0980(19) Uani 1 1 d . . . . .
H10 H 0.3347 0.5291 0.1783 0.118 Uiso 1 1 calc R U . . .
C11 C 0.3935(2) 0.5145(2) 0.1065(7) 0.0826(16) Uani 1 1 d . . . . .
H11 H 0.3757 0.4986 0.0156 0.099 Uiso 1 1 calc R U . . .
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'
Co Co 0.3494 0.9721 '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
N3 Co1 N3 180.0 . 10_665
N3 Co1 N1 90.31(14) . 18_545
N3 Co1 N1 89.69(14) 10_665 18_545
N3 Co1 N1 89.69(14) . 6_564
N3 Co1 N1 90.31(14) 10_665 6_564
N1 Co1 N1 180.00(13) 18_545 6_564
N3 Co1 N5 102.59(14) . 10_665
N3 Co1 N5 77.41(14) 10_665 10_665
N1 Co1 N5 88.62(14) 18_545 10_665
N1 Co1 N5 91.38(14) 6_564 10_665
N3 Co1 N5 77.41(14) . .
N3 Co1 N5 102.59(14) 10_665 .
N1 Co1 N5 91.38(14) 18_545 .
N1 Co1 N5 88.62(14) 6_564 .
N5 Co1 N5 180.0 10_665 .
C1 N1 C5 116.8(4) . .
C1 N1 Co1 120.7(3) . 8_655
C5 N1 Co1 122.3(3) . 8_655
C7 N2 C6 100.8(4) . .
C7 N3 N4 107.1(3) . .
C7 N3 Co1 119.0(3) . .
N4 N3 Co1 133.1(3) . .
C6 N4 N3 104.0(4) . .
C11 N5 C8 116.2(5) . .
C11 N5 Co1 133.5(4) . .
C8 N5 Co1 110.2(3) . .
C10 N6 C9 115.9(5) . .
N1 C1 C2 123.3(4) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 120.3(4) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 116.6(4) . .
C2 C3 C6 121.3(4) . .
C4 C3 C6 121.9(4) . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 122.8(4) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
N4 C6 N2 114.8(4) . .
N4 C6 C3 120.2(4) . .
N2 C6 C3 124.8(4) . .
N3 C7 N2 113.3(4) . .
N3 C7 C8 117.8(4) . .
N2 C7 C8 128.9(4) . .
N5 C8 C9 120.8(4) . .
N5 C8 C7 114.8(4) . .
C9 C8 C7 124.3(4) . .
N6 C9 C8 122.1(5) . .
N6 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
N6 C10 C11 122.9(6) . .
N6 C10 H10 118.5 . .
C11 C10 H10 118.5 . .
N5 C11 C10 122.1(5) . .
N5 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 1.947(3) .
Co1 N3 1.947(3) 10_665
Co1 N1 2.055(4) 18_545
Co1 N1 2.055(4) 6_564
Co1 N5 2.250(4) 10_665
Co1 N5 2.251(4) .
N1 C1 1.334(5) .
N1 C5 1.340(6) .
N1 Co1 2.055(4) 8_655
N2 C7 1.340(5) .
N2 C6 1.355(6) .
N3 C7 1.335(6) .
N3 N4 1.360(5) .
N4 C6 1.335(5) .
N5 C11 1.328(6) .
N5 C8 1.343(5) .
N6 C10 1.313(8) .
N6 C9 1.336(7) .
C1 C2 1.360(6) .
C1 H1 0.9300 .
C2 C3 1.379(6) .
C2 H2 0.9300 .
C3 C4 1.381(6) .
C3 C6 1.451(6) .
C4 C5 1.372(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.447(6) .
C8 C9 1.371(7) .
C9 H9 0.9300 .
C10 C11 1.349(8) .
C10 H10 0.9300 .
C11 H11 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 N3 N4 C6 -0.8(4) . . . .
Co1 N3 N4 C6 168.5(3) . . . .
C5 N1 C1 C2 3.0(7) . . . .
Co1 N1 C1 C2 -170.9(4) 8_655 . . .
N1 C1 C2 C3 -0.5(8) . . . .
C1 C2 C3 C4 -2.3(7) . . . .
C1 C2 C3 C6 172.5(4) . . . .
C2 C3 C4 C5 2.6(7) . . . .
C6 C3 C4 C5 -172.2(5) . . . .
C1 N1 C5 C4 -2.6(7) . . . .
Co1 N1 C5 C4 171.1(4) 8_655 . . .
C3 C4 C5 N1 -0.1(8) . . . .
N3 N4 C6 N2 0.8(5) . . . .
N3 N4 C6 C3 -175.4(4) . . . .
C7 N2 C6 N4 -0.4(5) . . . .
C7 N2 C6 C3 175.5(4) . . . .
C2 C3 C6 N4 -16.8(6) . . . .
C4 C3 C6 N4 157.8(4) . . . .
C2 C3 C6 N2 167.5(4) . . . .
C4 C3 C6 N2 -18.0(7) . . . .
N4 N3 C7 N2 0.7(5) . . . .
Co1 N3 C7 N2 -170.5(3) . . . .
N4 N3 C7 C8 179.4(4) . . . .
Co1 N3 C7 C8 8.3(5) . . . .
C6 N2 C7 N3 -0.2(5) . . . .
C6 N2 C7 C8 -178.8(4) . . . .
C11 N5 C8 C9 0.8(7) . . . .
Co1 N5 C8 C9 177.4(4) . . . .
C11 N5 C8 C7 179.6(4) . . . .
Co1 N5 C8 C7 -3.9(5) . . . .
N3 C7 C8 N5 -2.1(6) . . . .
N2 C7 C8 N5 176.4(4) . . . .
N3 C7 C8 C9 176.6(4) . . . .
N2 C7 C8 C9 -4.9(8) . . . .
C10 N6 C9 C8 2.0(9) . . . .
N5 C8 C9 N6 -2.2(8) . . . .
C7 C8 C9 N6 179.1(5) . . . .
C9 N6 C10 C11 -0.5(10) . . . .
C8 N5 C11 C10 0.7(8) . . . .
Co1 N5 C11 C10 -174.9(4) . . . .
N6 C10 C11 N5 -0.9(11) . . . .
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
_platon_squeeze_void_content
1 0.000 0.000 -0.004 421 43 ' '
2 0.333 0.667 0.682 421 43 ' '
3 0.667 0.333 0.349 421 43 ' '
