#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001736.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_7001736
loop_
_publ_author_name
'Cheng, Xiao-Ning'
'Xue, Wei'
'Huang, Jun-Hou'
'Chen, Xiao-Ming'
_publ_section_title
;
 Spin canting and/or metamagnetic behaviours of four isostructural
 grid-type coordination networks
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5701
_journal_paper_doi               10.1039/b901524h
_journal_year                    2009
_chemical_formula_sum            'C12 H9 Co N O5'
_chemical_formula_weight         306.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5177(19)
_cell_length_b                   7.1669(8)
_cell_length_c                   18.958(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2244.3(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6639
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0352
_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)+(0.0559P)²+0.2627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1908
_reflns_number_total             2180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901524h.txt
_cod_data_source_block           1.Co
_cod_original_cell_volume        2244.3(5)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7001736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.631415(19) 0.13362(4) 0.708095(15) 0.02750(15) Uani 1 1 d . . .
N1 N 0.65136(12) 0.1865(3) 0.59801(10) 0.0291(4) Uani 1 1 d . . .
O1 O 0.59136(11) -0.1145(2) 0.65461(8) 0.0349(4) Uani 1 1 d . . .
O2 O 0.48393(11) -0.2420(3) 0.80805(9) 0.0381(4) Uani 1 1 d . . .
O3 O 0.58270(11) -0.0408(3) 0.78654(8) 0.0356(4) Uani 1 1 d . . .
O4 O 0.74362(11) -0.0009(3) 0.71392(8) 0.0417(5) Uani 1 1 d . . .
O5 O 0.83720(12) -0.1556(3) 0.77423(10) 0.0411(5) Uani 1 1 d . . .
C1 C 0.68041(16) 0.3408(3) 0.57015(13) 0.0354(6) Uani 1 1 d . . .
H1A H 0.6994 0.4337 0.6001 0.043 Uiso 1 1 calc R . .
C2 C 0.68395(16) 0.3711(4) 0.49690(13) 0.0391(6) Uani 1 1 d . . .
H2A H 0.7043 0.4829 0.4794 0.047 Uiso 1 1 calc R . .
C3 C 0.65774(17) 0.2373(3) 0.45194(12) 0.0381(6) Uani 1 1 d . . .
H3A H 0.6599 0.2571 0.4035 0.046 Uiso 1 1 calc R . .
C4 C 0.62731(14) 0.0683(4) 0.47869(12) 0.0316(5) Uani 1 1 d . . .
C5 C 0.59855(17) -0.0789(4) 0.43650(13) 0.0405(6) Uani 1 1 d . . .
H5A H 0.6006 -0.0689 0.3876 0.049 Uiso 1 1 calc R . .
C6 C 0.56779(17) -0.2358(4) 0.46678(13) 0.0405(6) Uani 1 1 d . . .
H6A H 0.5487 -0.3317 0.4382 0.049 Uiso 1 1 calc R . .
C7 C 0.56440(16) -0.2556(3) 0.54078(12) 0.0362(6) Uani 1 1 d . . .
H7A H 0.5435 -0.3638 0.5608 0.043 Uiso 1 1 calc R . .
C8 C 0.59206(14) -0.1149(3) 0.58261(12) 0.0295(5) Uani 1 1 d . . .
C9 C 0.62472(13) 0.0495(3) 0.55310(12) 0.0270(5) Uani 1 1 d . . .
C10 C 0.53848(17) -0.2358(3) 0.69224(13) 0.0354(6) Uani 1 1 d . . .
H10A H 0.5588 -0.3627 0.6907 0.042 Uiso 1 1 calc R . .
H10B H 0.4849 -0.2338 0.6713 0.042 Uiso 1 1 calc R . .
C11 C 0.53471(14) -0.1668(3) 0.76836(12) 0.0291(5) Uani 1 1 d . . .
C12 C 0.78068(16) -0.0412(4) 0.76781(14) 0.0415(6) Uani 1 1 d . . .
H12A H 0.7649 0.0207 0.8087 0.050 Uiso 1 1 calc R . .
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
O5 Co1 O4 94.82(8) 8_765 . ?
O5 Co1 O3 95.92(7) 8_765 . ?
O4 Co1 O3 91.59(7) . . ?
O5 Co1 O2 90.34(7) 8_765 3_656 ?
O4 Co1 O2 174.22(6) . 3_656 ?
O3 Co1 O2 90.47(7) . 3_656 ?
O5 Co1 N1 115.47(8) 8_765 . ?
O4 Co1 N1 89.81(7) . . ?
O3 Co1 N1 148.35(7) . . ?
O2 Co1 N1 85.61(7) 3_656 . ?
O5 Co1 O1 169.90(7) 8_765 . ?
O4 Co1 O1 85.21(7) . . ?
O3 Co1 O1 73.99(6) . . ?
O2 Co1 O1 90.17(7) 3_656 . ?
N1 Co1 O1 74.62(7) . . ?
C1 N1 C9 118.0(2) . . ?
C1 N1 Co1 126.46(17) . . ?
C9 N1 Co1 115.34(15) . . ?
C8 O1 C10 120.33(18) . . ?
C8 O1 Co1 118.06(13) . . ?
C10 O1 Co1 117.20(14) . . ?
C11 O2 Co1 134.11(16) . 3_646 ?
C11 O3 Co1 118.49(14) . . ?
C12 O4 Co1 126.52(16) . . ?
C12 O5 Co1 128.27(17) . 8_755 ?
N1 C1 C2 122.7(2) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 124.2(2) . . ?
C3 C4 C9 116.8(2) . . ?
C5 C4 C9 119.0(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 O1 125.5(2) . . ?
C7 C8 C9 121.0(2) . . ?
O1 C8 C9 113.4(2) . . ?
N1 C9 C8 118.3(2) . . ?
N1 C9 C4 122.7(2) . . ?
C8 C9 C4 119.0(2) . . ?
O1 C10 C11 107.53(19) . . ?
O1 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
O1 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O2 C11 O3 124.8(2) . . ?
O2 C11 C10 117.2(2) . . ?
O3 C11 C10 117.9(2) . . ?
O4 C12 O5 127.6(2) . . ?
O4 C12 H12A 116.2 . . ?
O5 C12 H12A 116.2 . . ?
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 O5 2.0303(17) 8_765 ?
Co1 O4 2.0920(18) . ?
Co1 O3 2.1028(16) . ?
Co1 O2 2.1255(18) 3_656 ?
Co1 N1 2.1464(19) . ?
Co1 O1 2.1515(16) . ?
N1 C1 1.316(3) . ?
N1 C9 1.372(3) . ?
O1 C8 1.365(3) . ?
O1 C10 1.424(3) . ?
O2 C11 1.249(3) . ?
O2 Co1 2.1255(18) 3_646 ?
O3 C11 1.250(3) . ?
O4 C12 1.226(3) . ?
O5 C12 1.249(3) . ?
O5 Co1 2.0303(17) 8_755 ?
C1 C2 1.407(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.354(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.406(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.406(4) . ?
C4 C9 1.418(3) . ?
C5 C6 1.361(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.411(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.362(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.412(3) . ?
C10 C11 1.527(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9300 . ?
