#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001737.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_7001737
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            'C13 H11 Co N O5'
_chemical_formula_weight         320.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   15.9022(15)
_cell_length_b                   9.9651(9)
_cell_length_c                   7.5081(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1189.79(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5845
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0305
_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)+(0.0298P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                2172
_reflns_number_total             2291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901524h.txt
_cod_data_source_block           2.Co
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7001737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, 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 -0.36672(2) -0.07379(3) 0.21790(6) 0.02293(11) Uani 1 1 d . . .
O1 O -0.40261(13) -0.17813(17) -0.0259(3) 0.0279(5) Uani 1 1 d . . .
O2 O -0.50803(12) 0.11473(18) -0.1701(3) 0.0330(5) Uani 1 1 d . . .
O3 O -0.41929(14) 0.07033(17) 0.0515(3) 0.0287(5) Uani 1 1 d . . .
O4 O -0.15117(14) 0.0436(2) -0.0694(3) 0.0340(5) Uani 1 1 d . . .
O5 O -0.24846(14) -0.05532(17) 0.0964(3) 0.0338(5) Uani 1 1 d . . .
N1 N -0.34750(14) -0.2819(2) 0.2718(3) 0.0243(6) Uani 1 1 d . . .
C1 C -0.32019(19) -0.3321(3) 0.4221(4) 0.0310(7) Uani 1 1 d . . .
H1A H -0.3006 -0.2736 0.5092 0.037 Uiso 1 1 calc R . .
C2 C -0.3191(2) -0.4712(3) 0.4580(5) 0.0350(7) Uani 1 1 d . . .
H2A H -0.2999 -0.5027 0.5673 0.042 Uiso 1 1 calc R . .
C3 C -0.3463(2) -0.5585(3) 0.3320(5) 0.0330(7) Uani 1 1 d . . .
H3A H -0.3464 -0.6502 0.3551 0.040 Uiso 1 1 calc R . .
C4 C -0.37441(15) -0.5101(3) 0.1664(4) 0.0267(8) Uani 1 1 d . . .
C5 C -0.4039(2) -0.5920(3) 0.0251(5) 0.0339(8) Uani 1 1 d . . .
H5A H -0.4039 -0.6849 0.0378 0.041 Uiso 1 1 calc R . .
C6 C -0.4320(2) -0.5364(3) -0.1275(5) 0.0363(8) Uani 1 1 d . . .
H6A H -0.4511 -0.5918 -0.2186 0.044 Uiso 1 1 calc R . .
C7 C -0.43311(19) -0.3954(3) -0.1519(5) 0.0319(7) Uani 1 1 d . . .
H7A H -0.4530 -0.3585 -0.2576 0.038 Uiso 1 1 calc R . .
C8 C -0.40471(18) -0.3148(3) -0.0189(4) 0.0248(6) Uani 1 1 d . . .
C9 C -0.37440(16) -0.3682(3) 0.1422(4) 0.0235(6) Uani 1 1 d . . .
C10 C -0.45693(18) -0.1078(3) -0.1449(4) 0.0286(7) Uani 1 1 d . . .
H10A H -0.5124 -0.1483 -0.1445 0.034 Uiso 1 1 calc R . .
H10B H -0.4348 -0.1117 -0.2652 0.034 Uiso 1 1 calc R . .
C11 C -0.46218(17) 0.0379(3) -0.0822(4) 0.0237(6) Uani 1 1 d . . .
C12 C -0.20313(17) 0.0417(3) 0.0584(4) 0.0248(6) Uani 1 1 d . . .
C13 C -0.2071(2) 0.1687(3) 0.1672(4) 0.0409(8) Uani 1 1 d . . .
H13A H -0.2134 0.1463 0.2909 0.061 Uiso 1 1 calc R . .
H13B H -0.2542 0.2217 0.1293 0.061 Uiso 1 1 calc R . .
H13C H -0.1562 0.2190 0.1508 0.061 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'
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
_geom_angle_publ_flag
O4 Co1 O3 97.63(9) 3_455 . ?
O4 Co1 O5 99.69(9) 3_455 . ?
O3 Co1 O5 92.21(9) . . ?
O4 Co1 N1 113.37(10) 3_455 . ?
O3 Co1 N1 147.40(8) . . ?
O5 Co1 N1 92.25(8) . . ?
O4 Co1 O1 170.46(8) 3_455 . ?
O3 Co1 O1 73.73(7) . . ?
O5 Co1 O1 84.93(9) . . ?
N1 Co1 O1 74.53(8) . . ?
O4 Co1 O2 86.10(9) 3_455 2_455 ?
O3 Co1 O2 89.64(9) . 2_455 ?
O5 Co1 O2 173.62(8) . 2_455 ?
N1 Co1 O2 82.94(8) . 2_455 ?
O1 Co1 O2 89.74(8) . 2_455 ?
C8 O1 C10 120.0(2) . . ?
C8 O1 Co1 116.78(18) . . ?
C10 O1 Co1 116.75(15) . . ?
C11 O2 Co1 128.18(18) . 2_454 ?
C11 O3 Co1 121.40(16) . . ?
C12 O4 Co1 133.5(2) . 3_454 ?
C12 O5 Co1 133.62(18) . . ?
C1 N1 C9 118.5(2) . . ?
C1 N1 Co1 125.6(2) . . ?
C9 N1 Co1 115.58(19) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 124.6(3) . . ?
C3 C4 C9 116.9(3) . . ?
C5 C4 C9 118.4(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 O1 124.8(3) . . ?
C7 C8 C9 121.5(3) . . ?
O1 C8 C9 113.7(3) . . ?
N1 C9 C8 118.7(3) . . ?
N1 C9 C4 122.2(3) . . ?
C8 C9 C4 119.0(3) . . ?
O1 C10 C11 107.8(2) . . ?
O1 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
O1 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.5 . . ?
O2 C11 O3 125.7(2) . . ?
O2 C11 C10 116.9(3) . . ?
O3 C11 C10 117.5(2) . . ?
O5 C12 O4 124.5(3) . . ?
O5 C12 C13 120.4(3) . . ?
O4 C12 C13 115.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 O4 2.000(2) 3_455 ?
Co1 O3 2.0789(19) . ?
Co1 O5 2.098(2) . ?
Co1 N1 2.135(2) . ?
Co1 O1 2.181(2) . ?
Co1 O2 2.200(2) 2_455 ?
O1 C8 1.363(3) . ?
O1 C10 1.427(3) . ?
O2 C11 1.246(3) . ?
O2 Co1 2.200(2) 2_454 ?
O3 C11 1.256(4) . ?
O4 C12 1.266(4) . ?
O4 Co1 2.000(2) 3_454 ?
O5 C12 1.239(3) . ?
N1 C1 1.309(4) . ?
N1 C9 1.367(4) . ?
C1 C2 1.412(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.356(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.407(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.419(5) . ?
C4 C9 1.425(4) . ?
C5 C6 1.348(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.418(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.359(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.407(4) . ?
C10 C11 1.529(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.508(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
