#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106311.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_7106311
loop_
_publ_author_name
'Shui-Sheng Chen'
'Min Chen'
'Satoshi Takamizawa'
'Peng Wang'
'Gao-Chao Lv'
'Wei-Yin Sun'
_publ_section_title
;
 Porous cobalt(II)-imidazolate supramolecular isomeric frameworks with
 selective gas sorption property
;
_journal_name_full               Chem.Commun.
_journal_page_first              4902
_journal_paper_doi               10.1039/c1cc10899a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C15 H10 Co N6, C3 H7 N O, O'
_chemical_formula_sum            'C18 H19 Co N7 O2'
_chemical_formula_weight         424.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.272(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6486(14)
_cell_length_b                   17.609(2)
_cell_length_c                   10.5835(13)
_cell_measurement_reflns_used    6142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.19
_cell_volume                     2036.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and 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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_correction_T_min  0.8733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0936P)²+2.6925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                3324
_reflns_number_total             3583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10899a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7106311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.78372(4) 0.17353(2) 1.01683(4) 0.01666(19) Uani 1 1 d . . .
C1 C 0.2963(3) 0.27337(19) 0.8010(4) 0.0235(7) Uani 1 1 d . . .
C2 C 0.2974(3) 0.33492(18) 0.7197(4) 0.0251(8) Uani 1 1 d . . .
H2 H 0.3680 0.3459 0.7012 0.030 Uiso 1 1 calc R . .
C3 C 0.1949(3) 0.38037(18) 0.6657(3) 0.0210(7) Uani 1 1 d . . .
C4 C 0.0887(3) 0.36376(19) 0.6933(3) 0.0215(7) Uani 1 1 d . . .
H4 H 0.0211 0.3956 0.6613 0.026 Uiso 1 1 calc R . .
C5 C 0.0839(3) 0.3003(2) 0.7677(3) 0.0231(7) Uani 1 1 d . . .
C6 C 0.1876(3) 0.2558(2) 0.8231(4) 0.0256(7) Uani 1 1 d . . .
H6 H 0.1849 0.2139 0.8754 0.031 Uiso 1 1 calc R . .
C7 C 0.4078(3) 0.22947(19) 0.8667(4) 0.0241(7) Uani 1 1 d . . .
C8 C 0.5264(3) 0.24507(19) 0.8823(4) 0.0254(7) Uani 1 1 d . . .
H8 H 0.5529 0.2874 0.8475 0.031 Uiso 1 1 calc R . .
C9 C 0.5243(3) 0.1408(2) 0.9841(4) 0.0307(8) Uani 1 1 d . . .
H9 H 0.5496 0.0965 1.0338 0.037 Uiso 1 1 calc R . .
C10 C 0.2003(3) 0.44589(18) 0.5817(3) 0.0215(7) Uani 1 1 d . . .
C11 C 0.1662(3) 0.51970(18) 0.5851(3) 0.0225(7) Uani 1 1 d . . .
H11 H 0.1271 0.5392 0.6413 0.027 Uiso 1 1 calc R . .
C12 C 0.2504(3) 0.51053(19) 0.4356(4) 0.0249(7) Uani 1 1 d . . .
H12 H 0.2806 0.5228 0.3676 0.030 Uiso 1 1 calc R . .
C13 C -0.0280(3) 0.27777(19) 0.7949(4) 0.0238(7) Uani 1 1 d . . .
C14 C -0.0344(3) 0.2421(2) 0.9049(4) 0.0313(9) Uani 1 1 d . . .
H14 H 0.0323 0.2294 0.9806 0.038 Uiso 1 1 calc R . .
C15 C -0.2165(3) 0.25560(18) 0.7661(3) 0.0231(7) Uani 1 1 d . . .
H15 H -0.3013 0.2537 0.7277 0.028 Uiso 1 1 calc R . .
C16 C 0.4716(12) 0.8923(6) 0.3887(11) 0.163(5) Uani 1 1 d . . .
H16A H 0.4449 0.9098 0.4599 0.244 Uiso 1 1 calc R . .
H16B H 0.5096 0.8434 0.4118 0.244 Uiso 1 1 calc R . .
H16C H 0.4025 0.8884 0.3068 0.244 Uiso 1 1 calc R . .
C17 C 0.6948(12) 0.9279(9) 0.4321(15) 0.215(7) Uani 1 1 d . . .
H17A H 0.7116 0.8815 0.3940 0.323 Uiso 1 1 calc R . .
H17B H 0.7160 0.9219 0.5276 0.323 Uiso 1 1 calc R . .
H17C H 0.7421 0.9684 0.4142 0.323 Uiso 1 1 calc R . .
C18 C 0.5253(8) 1.0030(5) 0.2869(8) 0.103(3) Uani 1 1 d . . .
H18 H 0.4426 1.0053 0.2349 0.123 Uiso 1 1 calc R . .
N1 N 0.6011(2) 0.18862(16) 0.9572(3) 0.0247(6) Uani 1 1 d . . .
N2 N 0.4082(3) 0.16230(17) 0.9334(3) 0.0293(7) Uani 1 1 d . . .
N3 N 0.1987(2) 0.56078(15) 0.4923(3) 0.0222(6) Uani 1 1 d . . .
N4 N 0.2550(3) 0.44044(16) 0.4856(3) 0.0250(6) Uani 1 1 d . . .
N5 N -0.1549(3) 0.22746(17) 0.8879(3) 0.0266(7) Uani 1 1 d . . .
N6 N -0.1459(2) 0.28665(15) 0.7042(3) 0.0208(6) Uani 1 1 d . . .
N7 N 0.5603(7) 0.9464(4) 0.3698(7) 0.110(2) Uani 1 1 d . . .
O1 O 0.5923(6) 1.0552(4) 0.2700(7) 0.134(3) Uani 1 1 d . . .
O1W O 0.001(4) 0.989(4) 0.412(3) 0.68(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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N5 Co1 N6 113.15(12) 1_655 4_666 ?
N5 Co1 N3 111.93(12) 1_655 2_646 ?
N6 Co1 N3 112.54(12) 4_666 2_646 ?
N5 Co1 N1 108.30(12) 1_655 . ?
N6 Co1 N1 106.91(12) 4_666 . ?
N3 Co1 N1 103.32(11) 2_646 . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 C7 120.7(3) . . ?
C6 C1 C7 120.6(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 C10 119.5(3) . . ?
C4 C3 C10 121.1(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 C13 122.7(3) . . ?
C6 C5 C13 117.6(3) . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 N2 106.8(3) . . ?
C8 C7 C1 130.3(3) . . ?
N2 C7 C1 122.8(3) . . ?
C7 C8 N1 109.6(3) . . ?
C7 C8 H8 125.2 . . ?
N1 C8 H8 125.2 . . ?
N2 C9 N1 113.6(3) . . ?
N2 C9 H9 123.2 . . ?
N1 C9 H9 123.2 . . ?
C11 C10 N4 107.4(3) . . ?
C11 C10 C3 131.1(3) . . ?
N4 C10 C3 121.2(3) . . ?
C10 C11 N3 109.1(3) . . ?
C10 C11 H11 125.4 . . ?
N3 C11 H11 125.4 . . ?
N3 C12 N4 113.5(3) . . ?
N3 C12 H12 123.2 . . ?
N4 C12 H12 123.2 . . ?
C14 C13 N6 108.2(3) . . ?
C14 C13 C5 127.4(3) . . ?
N6 C13 C5 124.2(3) . . ?
C13 C14 N5 109.5(3) . . ?
C13 C14 H14 125.2 . . ?
N5 C14 H14 125.2 . . ?
N5 C15 N6 114.2(3) . . ?
N5 C15 H15 122.9 . . ?
N6 C15 H15 122.9 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 N7 126.3(9) . . ?
O1 C18 H18 116.9 . . ?
N7 C18 H18 116.9 . . ?
C9 N1 C8 104.1(3) . . ?
C9 N1 Co1 124.4(2) . . ?
C8 N1 Co1 131.5(2) . . ?
C9 N2 C7 105.9(3) . . ?
C12 N3 C11 104.7(3) . . ?
C12 N3 Co1 124.8(2) . 2_656 ?
C11 N3 Co1 127.9(2) . 2_656 ?
C12 N4 C10 105.2(3) . . ?
C15 N5 C14 103.8(3) . . ?
C15 N5 Co1 129.8(2) . 1_455 ?
C14 N5 Co1 126.4(2) . 1_455 ?
C15 N6 C13 104.2(3) . . ?
C15 N6 Co1 121.5(2) . 4_465 ?
C13 N6 Co1 134.2(2) . 4_465 ?
C18 N7 C16 121.3(9) . . ?
C18 N7 C17 119.8(9) . . ?
C16 N7 C17 118.2(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.988(3) 1_655 ?
Co1 N6 1.993(3) 4_666 ?
Co1 N3 2.002(3) 2_646 ?
Co1 N1 2.016(3) . ?
C1 C2 1.386(5) . ?
C1 C6 1.400(5) . ?
C1 C7 1.464(5) . ?
C2 C3 1.385(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(5) . ?
C3 C10 1.471(5) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 C13 1.482(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.361(5) . ?
C7 N2 1.377(4) . ?
C8 N1 1.377(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.326(5) . ?
C9 N1 1.329(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(5) . ?
C10 N4 1.378(4) . ?
C11 N3 1.375(4) . ?
C11 H11 0.9300 . ?
C12 N3 1.325(4) . ?
C12 N4 1.337(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.347(5) . ?
C13 N6 1.385(4) . ?
C14 N5 1.376(4) . ?
C14 H14 0.9300 . ?
C15 N5 1.335(4) . ?
C15 N6 1.333(4) . ?
C15 H15 0.9300 . ?
C16 N7 1.468(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N7 1.510(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O1 1.258(10) . ?
C18 N7 1.297(9) . ?
C18 H18 0.9300 . ?
N3 Co1 2.002(3) 2_656 ?
N5 Co1 1.988(3) 1_455 ?
N6 Co1 1.993(3) 4_465 ?
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
_geom_torsion_publ_flag
C6 C1 C2 C3 2.7(5) . . . . ?
C7 C1 C2 C3 -174.9(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C10 179.0(3) . . . . ?
C2 C3 C4 C5 -3.4(5) . . . . ?
C10 C3 C4 C5 177.4(3) . . . . ?
C3 C4 C5 C6 4.4(5) . . . . ?
C3 C4 C5 C13 -177.1(3) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
C13 C5 C6 C1 179.6(3) . . . . ?
C2 C1 C6 C5 -1.7(5) . . . . ?
C7 C1 C6 C5 175.9(3) . . . . ?
C2 C1 C7 C8 12.5(6) . . . . ?
C6 C1 C7 C8 -165.0(4) . . . . ?
C2 C1 C7 N2 -171.2(4) . . . . ?
C6 C1 C7 N2 11.3(6) . . . . ?
N2 C7 C8 N1 0.2(4) . . . . ?
C1 C7 C8 N1 177.0(4) . . . . ?
C2 C3 C10 C11 -131.4(4) . . . . ?
C4 C3 C10 C11 47.8(5) . . . . ?
C2 C3 C10 N4 43.1(5) . . . . ?
C4 C3 C10 N4 -137.7(3) . . . . ?
N4 C10 C11 N3 0.0(4) . . . . ?
C3 C10 C11 N3 175.1(3) . . . . ?
C4 C5 C13 C14 -148.2(4) . . . . ?
C6 C5 C13 C14 30.3(6) . . . . ?
C4 C5 C13 N6 35.8(5) . . . . ?
C6 C5 C13 N6 -145.7(3) . . . . ?
N6 C13 C14 N5 0.0(4) . . . . ?
C5 C13 C14 N5 -176.5(3) . . . . ?
N2 C9 N1 C8 -0.3(5) . . . . ?
N2 C9 N1 Co1 -179.4(3) . . . . ?
C7 C8 N1 C9 0.1(4) . . . . ?
C7 C8 N1 Co1 179.0(3) . . . . ?
N5 Co1 N1 C9 153.5(3) 1_655 . . . ?
N6 Co1 N1 C9 -84.3(3) 4_666 . . . ?
N3 Co1 N1 C9 34.7(3) 2_646 . . . ?
N5 Co1 N1 C8 -25.3(4) 1_655 . . . ?
N6 Co1 N1 C8 97.0(3) 4_666 . . . ?
N3 Co1 N1 C8 -144.1(3) 2_646 . . . ?
N1 C9 N2 C7 0.5(5) . . . . ?
C8 C7 N2 C9 -0.4(4) . . . . ?
C1 C7 N2 C9 -177.5(4) . . . . ?
N4 C12 N3 C11 -0.7(4) . . . . ?
N4 C12 N3 Co1 162.0(2) . . . 2_656 ?
C10 C11 N3 C12 0.4(4) . . . . ?
C10 C11 N3 Co1 -161.6(2) . . . 2_656 ?
N3 C12 N4 C10 0.7(4) . . . . ?
C11 C10 N4 C12 -0.4(4) . . . . ?
C3 C10 N4 C12 -176.1(3) . . . . ?
N6 C15 N5 C14 0.1(4) . . . . ?
N6 C15 N5 Co1 -178.1(2) . . . 1_455 ?
C13 C14 N5 C15 0.0(4) . . . . ?
C13 C14 N5 Co1 178.2(3) . . . 1_455 ?
N5 C15 N6 C13 -0.1(4) . . . . ?
N5 C15 N6 Co1 176.1(2) . . . 4_465 ?
C14 C13 N6 C15 0.1(4) . . . . ?
C5 C13 N6 C15 176.7(3) . . . . ?
C14 C13 N6 Co1 -175.4(3) . . . 4_465 ?
C5 C13 N6 Co1 1.2(5) . . . 4_465 ?
O1 C18 N7 C16 174.9(8) . . . . ?
O1 C18 N7 C17 -14.9(15) . . . . ?
