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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/75/7207567.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_7207567
loop_
_publ_author_name
'Liu, Bo'
'Miao, Hui'
'Pang, Ling-Yan'
'Hou, Lei'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Solvent influences structural variation from a 3D 4-fold interpenetrated
 framework to a 2D layer-type porous coordination polymer: Structure
 analysis and highly selective gas adsorption properties
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2954
_journal_paper_doi               10.1039/c2ce06372g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H17 Co N2 O7'
_chemical_formula_weight         432.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.140(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.795(2)
_cell_length_b                   14.8776(19)
_cell_length_c                   16.052(2)
_cell_measurement_reflns_used    1388
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.492
_cell_measurement_theta_min      2.493
_cell_volume                     4014.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10042
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.8849
_exptl_absorpt_correction_T_min  0.8555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0611
_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)+(0.1116P)²+7.2055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                2664
_reflns_number_total             3578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06372g.txt
_cod_data_source_block           Complex_2
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        C18H17CoN2O7
_cod_database_code               7207567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 Co -0.13285(4) 0.40671(4) -0.04604(4) 0.0226(3) Uani 1 1 d .
N1 N -0.1689(2) 0.5401(3) -0.0323(3) 0.0269(9) Uani 1 1 d .
N2 N 0.1983(2) 0.3637(3) 0.4615(3) 0.0287(9) Uani 1 1 d .
O1 O -0.0576(2) 0.2880(2) -0.0251(2) 0.0347(9) Uani 1 1 d .
O2 O -0.02335(19) 0.4030(2) 0.0645(2) 0.0293(8) Uani 1 1 d .
O3 O 0.2941(3) 0.0706(3) 0.2315(3) 0.0557(13) Uani 1 1 d .
O4 O 0.27163(19) 0.1264(2) 0.3502(2) 0.0291(8) Uani 1 1 d .
C1 C -0.0107(3) 0.3236(3) 0.0424(3) 0.0266(11) Uani 1 1 d .
C2 C 0.0595(3) 0.2721(3) 0.1000(3) 0.0266(11) Uani 1 1 d .
C3 C 0.0840(3) 0.1923(3) 0.0710(3) 0.0301(11) Uani 1 1 d .
H3 H 0.0564 0.1700 0.0152 0.036 Uiso 1 1 calc R
C4 C 0.1490(3) 0.1467(3) 0.1252(3) 0.0298(11) Uani 1 1 d .
H4 H 0.1659 0.0945 0.1049 0.036 Uiso 1 1 calc R
C5 C 0.1900(3) 0.1774(3) 0.2103(3) 0.0248(10) Uani 1 1 d .
C6 C 0.1664(3) 0.2574(3) 0.2402(3) 0.0246(10) Uani 1 1 d .
C7 C 0.1010(3) 0.3038(3) 0.1839(3) 0.0259(11) Uani 1 1 d .
H7 H 0.0848 0.3572 0.2031 0.031 Uiso 1 1 calc R
C8 C 0.2587(3) 0.1204(3) 0.2681(3) 0.0292(11) Uani 1 1 d .
C9 C 0.2090(3) 0.3006(3) 0.3273(3) 0.0243(10) Uani 1 1 d .
C10 C 0.1673(3) 0.3209(3) 0.3842(3) 0.0292(11) Uani 1 1 d .
H10 H 0.1142 0.3037 0.3676 0.035 Uiso 1 1 calc R
C11 C 0.2758(3) 0.3865(4) 0.4841(4) 0.0341(12) Uani 1 1 d .
H11 H 0.2997 0.4146 0.5381 0.041 Uiso 1 1 calc R
C12 C 0.3203(3) 0.3699(4) 0.4314(4) 0.0387(13) Uani 1 1 d .
H12 H 0.3732 0.3883 0.4489 0.046 Uiso 1 1 calc R
C13 C 0.2874(3) 0.3260(4) 0.3523(4) 0.0355(13) Uani 1 1 d .
H13 H 0.3178 0.3138 0.3163 0.043 Uiso 1 1 calc R
C14 C -0.1442(3) 0.5828(3) 0.0450(4) 0.0388(13) Uani 1 1 d .
H14 H -0.1048 0.5559 0.0915 0.047 Uiso 1 1 calc R
C15 C -0.1737(3) 0.6641(4) 0.0598(4) 0.0416(14) Uani 1 1 d .
H15 H -0.1537 0.6912 0.1149 0.050 Uiso 1 1 calc R
C16 C -0.2326(3) 0.7057(3) -0.0065(3) 0.0270(11) Uani 1 1 d .
C17 C -0.2588(3) 0.6615(3) -0.0868(3) 0.0362(13) Uani 1 1 d .
H17 H -0.2994 0.6862 -0.1336 0.043 Uiso 1 1 calc R
C18 C -0.2251(3) 0.5815(3) -0.0972(4) 0.0380(13) Uani 1 1 d .
H18 H -0.2423 0.5544 -0.1525 0.046 Uiso 1 1 calc R
O1W O -0.0706(2) 0.4488(2) -0.1327(2) 0.0341(8) Uani 1 1 d D
H1WB H -0.0439 0.4962 -0.1129 0.041 Uiso 1 1 d RD
H1WC H -0.1034 0.4602 -0.1836 0.041 Uiso 1 1 d RD
O2W O 0.5381(7) 0.5104(7) 0.7876(9) 0.253(7) Uani 1 1 d .
O3W O 0.9433(5) 0.2459(6) 0.7902(5) 0.144(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
O4 Co1 N1 96.46(15) 8_455 .
O4 Co1 O1W 90.58(13) 8_455 .
N1 Co1 O1W 91.87(15) . .
O4 Co1 N2 87.96(14) 8_455 2
N1 Co1 N2 88.13(16) . 2
O1W Co1 N2 178.53(14) . 2
O4 Co1 O2 164.12(14) 8_455 .
N1 Co1 O2 99.24(14) . .
O1W Co1 O2 91.24(13) . .
N2 Co1 O2 90.20(14) 2 .
O4 Co1 O1 103.86(13) 8_455 .
N1 Co1 O1 159.46(14) . .
O1W Co1 O1 85.08(14) . .
N2 Co1 O1 95.42(15) 2 .
O2 Co1 O1 60.61(12) . .
C18 N1 C14 116.1(4) . .
C18 N1 Co1 121.7(3) . .
C14 N1 Co1 121.6(3) . .
C10 N2 C11 116.2(4) . .
C10 N2 Co1 125.4(3) . 2
C11 N2 Co1 118.2(3) . 2
C1 O1 Co1 89.5(3) . .
C1 O2 Co1 89.4(3) . .
C8 O4 Co1 131.4(3) . 8_556
O1 C1 O2 120.4(4) . .
O1 C1 C2 120.2(5) . .
O2 C1 C2 119.4(4) . .
C7 C2 C3 119.3(4) . .
C7 C2 C1 119.6(4) . .
C3 C2 C1 121.1(4) . .
C4 C3 C2 119.8(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 121.2(5) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C4 C5 C6 119.6(4) . .
C4 C5 C8 118.0(4) . .
C6 C5 C8 122.4(4) . .
C5 C6 C7 118.5(4) . .
C5 C6 C9 124.6(4) . .
C7 C6 C9 116.8(4) . .
C2 C7 C6 121.6(4) . .
C2 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
O3 C8 O4 126.1(5) . .
O3 C8 C5 118.4(4) . .
O4 C8 C5 115.5(4) . .
C13 C9 C10 117.5(5) . .
C13 C9 C6 123.0(4) . .
C10 C9 C6 119.4(4) . .
N2 C10 C9 124.5(4) . .
N2 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
N2 C11 C12 122.7(5) . .
N2 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C11 C12 C13 120.2(5) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C9 C13 C12 118.9(5) . .
C9 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
N1 C14 C15 123.6(5) . .
N1 C14 H14 118.2 . .
C15 C14 H14 118.2 . .
C14 C15 C16 120.2(5) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C17 116.5(5) . .
C15 C16 C16 122.3(6) . 7_465
C17 C16 C16 121.3(6) . 7_465
C18 C17 C16 120.0(5) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
N1 C18 C17 123.5(5) . .
N1 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
Co1 O1W H1WB 110.1 . .
Co1 O1W H1WC 110.1 . .
H1WB O1W H1WC 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.013(3) 8_455
Co1 N1 2.119(4) .
Co1 O1W 2.138(3) .
Co1 N2 2.155(4) 2
Co1 O2 2.164(3) .
Co1 O1 2.176(4) .
N1 C18 1.335(7) .
N1 C14 1.335(6) .
N2 C10 1.342(6) .
N2 C11 1.348(6) .
N2 Co1 2.155(4) 2
O1 C1 1.248(6) .
O2 C1 1.275(6) .
O3 C8 1.238(6) .
O4 C8 1.264(6) .
O4 Co1 2.013(3) 8_556
C1 C2 1.499(6) .
C2 C7 1.389(7) .
C2 C3 1.395(7) .
C3 C4 1.376(7) .
C3 H3 0.9300 .
C4 C5 1.398(7) .
C4 H4 0.9300 .
C5 C6 1.398(7) .
C5 C8 1.527(6) .
C6 C7 1.400(6) .
C6 C9 1.499(6) .
C7 H7 0.9300 .
C9 C13 1.372(7) .
C9 C10 1.385(7) .
C10 H10 0.9300 .
C11 C12 1.358(7) .
C11 H11 0.9300 .
C12 C13 1.377(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.369(7) .
C14 H14 0.9300 .
C15 C16 1.373(7) .
C15 H15 0.9300 .
C16 C17 1.385(7) .
C16 C16 1.499(9) 7_465
C17 C18 1.368(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
O1W H1WB 0.8500 .
O1W H1WC 0.8501 .
O2W O2W 1.491(19) 2_656
