#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202112.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_7202112
loop_
_publ_author_name
'Zhang, Lai-Ping'
'Yang, Jin'
'Ma, Jian-Fang'
'Jia, Zhi-Fang'
'Xie, Yun-Peng'
'Wei, Guo-Hua'
_publ_section_title
;
 A series of 2D and 3D metal--organic frameworks based on different
 polycarboxylate anions and a flexible
 2,2′-bis(1H-imidazolyl)ether ligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1410
_journal_paper_doi               10.1039/b804578j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C12 H14 Co N4 O5'
_chemical_formula_sum            'C12 H14 Co N4 O5'
_chemical_formula_weight         353.20
_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                 97.072(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.472(4)
_cell_length_b                   17.653(5)
_cell_length_c                   8.516(3)
_cell_measurement_reflns_used    3226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1413.1(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13685
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0293
_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)+(0.0213P)²+1.2557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                2659
_reflns_number_total             3215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804578j.txt
_cod_data_source_block           Compound-4
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7202112
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
C1 C 0.53074(18) -0.02496(10) 0.0710(2) 0.0214(4) Uani 1 1 d . . .
C2 C -0.02318(18) 0.04111(9) 0.0157(2) 0.0194(4) Uani 1 1 d . . .
C3 C 0.1237(2) -0.07246(12) 0.3791(3) 0.0330(5) Uani 1 1 d . . .
H3 H 0.0771 -0.0977 0.2918 0.040 Uiso 1 1 calc R . .
C4 C 0.2542(2) 0.00504(12) 0.5241(3) 0.0327(5) Uani 1 1 d . . .
H4 H 0.3162 0.0445 0.5559 0.039 Uiso 1 1 calc R . .
C5 C 0.1955(2) -0.04209(12) 0.6234(3) 0.0347(5) Uani 1 1 d . . .
H5 H 0.2092 -0.0411 0.7334 0.042 Uiso 1 1 calc R . .
C6 C 0.0286(2) -0.15504(12) 0.5808(3) 0.0369(5) Uani 1 1 d . . .
H6A H -0.0691 -0.1509 0.5317 0.044 Uiso 1 1 calc R . .
H6B H 0.0283 -0.1525 0.6946 0.044 Uiso 1 1 calc R . .
C7 C 0.0885(2) -0.23026(12) 0.5381(3) 0.0356(5) Uani 1 1 d . . .
H7A H 0.0250 -0.2707 0.5616 0.043 Uiso 1 1 calc R . .
H7B H 0.0967 -0.2316 0.4257 0.043 Uiso 1 1 calc R . .
C8 C 0.3115(2) -0.29311(12) 0.5533(3) 0.0381(5) Uani 1 1 d . . .
H8A H 0.2525 -0.3233 0.4759 0.046 Uiso 1 1 calc R . .
H8B H 0.3575 -0.3272 0.6332 0.046 Uiso 1 1 calc R . .
C9 C 0.4232(2) -0.25277(14) 0.4734(3) 0.0440(6) Uani 1 1 d . . .
H9A H 0.4665 -0.2884 0.4071 0.053 Uiso 1 1 calc R . .
H9B H 0.3782 -0.2133 0.4056 0.053 Uiso 1 1 calc R . .
N1 N 0.20896(17) -0.01399(9) 0.3692(2) 0.0281(4) Uani 1 1 d . . .
N2 N 0.11171(18) -0.09141(10) 0.5292(2) 0.0305(4) Uani 1 1 d . . .
O1 O 0.46044(13) -0.02842(8) 0.18664(16) 0.0283(3) Uani 1 1 d . . .
O2 O 0.64604(14) -0.05841(7) 0.05888(17) 0.0280(3) Uani 1 1 d . . .
O3 O 0.07007(13) 0.08470(7) 0.08252(16) 0.0260(3) Uani 1 1 d . . .
O4 O -0.14994(13) 0.05759(7) -0.02864(17) 0.0270(3) Uani 1 1 d . . .
O5 O 0.22412(16) -0.24095(9) 0.62562(19) 0.0400(4) Uani 1 1 d . . .
Co1 Co 0.26760(2) 0.031938(13) 0.15546(3) 0.02033(7) Uani 1 1 d . . .
C10 C 0.5433(2) -0.14615(11) 0.6331(2) 0.0283(4) Uani 1 1 d . . .
H10 H 0.4787 -0.1087 0.5956 0.034 Uiso 1 1 calc R . .
C11 C 0.7208(2) -0.20383(11) 0.7611(3) 0.0303(4) Uani 1 1 d . . .
H11 H 0.8032 -0.2132 0.8297 0.036 Uiso 1 1 calc R . .
C12 C 0.6473(2) -0.25636(12) 0.6684(3) 0.0361(5) Uani 1 1 d . . .
H12 H 0.6690 -0.3075 0.6615 0.043 Uiso 1 1 calc R . .
N3 N 0.53429(17) -0.21899(10) 0.5868(2) 0.0315(4) Uani 1 1 d . . .
N4 N 0.65532(16) -0.13451(9) 0.7386(2) 0.0260(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
O2 C1 O1 126.22(17) . . ?
O2 C1 C1 116.8(2) . 3_655 ?
O1 C1 C1 117.02(19) . 3_655 ?
O4 C2 O3 126.29(16) . . ?
O4 C2 C2 116.68(18) . 3 ?
O3 C2 C2 117.03(18) . 3 ?
N1 C3 N2 112.37(18) . . ?
N1 C3 H3 123.8 . . ?
N2 C3 H3 123.8 . . ?
C5 C4 N1 110.17(19) . . ?
C5 C4 H4 124.9 . . ?
N1 C4 H4 124.9 . . ?
C4 C5 N2 106.13(19) . . ?
C4 C5 H5 126.9 . . ?
N2 C5 H5 126.9 . . ?
N2 C6 C7 111.72(18) . . ?
N2 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O5 C7 C6 109.54(18) . . ?
O5 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
O5 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
O5 C8 C9 111.53(18) . . ?
O5 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
O5 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 C8 112.5(2) . . ?
N3 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C3 N1 C4 104.50(17) . . ?
C3 N1 Co1 125.38(14) . . ?
C4 N1 Co1 130.01(14) . . ?
C3 N2 C5 106.83(17) . . ?
C3 N2 C6 125.99(18) . . ?
C5 N2 C6 127.14(19) . . ?
C1 O1 Co1 114.35(11) . . ?
C1 O2 Co1 113.21(12) . 3_655 ?
C2 O3 Co1 114.30(11) . . ?
C2 O4 Co1 113.64(11) . 3 ?
C7 O5 C8 113.31(17) . . ?
O1 Co1 N4 97.54(6) . 3_656 ?
O1 Co1 O3 169.73(5) . . ?
N4 Co1 O3 89.69(6) 3_656 . ?
O1 Co1 N1 90.75(6) . . ?
N4 Co1 N1 94.26(7) 3_656 . ?
O3 Co1 N1 96.00(6) . . ?
O1 Co1 O2 78.53(5) . 3_655 ?
N4 Co1 O2 91.64(6) 3_656 3_655 ?
O3 Co1 O2 94.04(6) . 3_655 ?
N1 Co1 O2 168.37(6) . 3_655 ?
O1 Co1 O4 94.56(6) . 3 ?
N4 Co1 O4 167.52(6) 3_656 3 ?
O3 Co1 O4 77.92(5) . 3 ?
N1 Co1 O4 88.62(6) . 3 ?
O2 Co1 O4 87.76(6) 3_655 3 ?
N4 C10 N3 111.42(18) . . ?
N4 C10 H10 124.3 . . ?
N3 C10 H10 124.3 . . ?
C12 C11 N4 109.73(18) . . ?
C12 C11 H11 125.1 . . ?
N4 C11 H11 125.1 . . ?
C11 C12 N3 106.23(18) . . ?
C11 C12 H12 126.9 . . ?
N3 C12 H12 126.9 . . ?
C10 N3 C12 107.10(16) . . ?
C10 N3 C9 126.67(19) . . ?
C12 N3 C9 126.21(18) . . ?
C10 N4 C11 105.52(16) . . ?
C10 N4 Co1 129.12(13) . 3_656 ?
C11 N4 Co1 125.26(13) . 3_656 ?
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
C1 O2 1.257(2) . ?
C1 O1 1.257(2) . ?
C1 C1 1.550(4) 3_655 ?
C2 O4 1.248(2) . ?
C2 O3 1.254(2) . ?
C2 C2 1.549(3) 3 ?
C3 N1 1.320(3) . ?
C3 N2 1.339(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(3) . ?
C4 N1 1.377(3) . ?
C4 H4 0.9300 . ?
C5 N2 1.369(3) . ?
C5 H5 0.9300 . ?
C6 N2 1.470(3) . ?
C6 C7 1.506(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.417(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O5 1.428(3) . ?
C8 C9 1.506(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.464(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N1 Co1 2.1281(18) . ?
O1 Co1 2.1030(14) . ?
O2 Co1 2.1417(16) 3_655 ?
O3 Co1 2.1137(14) . ?
O4 Co1 2.1471(14) 3 ?
Co1 N4 2.1126(16) 3_656 ?
Co1 O2 2.1417(16) 3_655 ?
Co1 O4 2.1471(14) 3 ?
C10 N4 1.320(2) . ?
C10 N3 1.345(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(3) . ?
C11 N4 1.375(2) . ?
C11 H11 0.9300 . ?
C12 N3 1.371(3) . ?
C12 H12 0.9300 . ?
N4 Co1 2.1126(16) 3_656 ?
