#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506209.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_4506209
loop_
_publ_author_name
'Liu, Yanyan'
'Li, Huijun'
'Han, Yi'
'Lv, Xiaofeng'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Template-Assisted Synthesis of Co,Mn-MOFs with Magnetic Properties Based
 on Pyridinedicarboxylic Acid
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3505
_journal_paper_doi               10.1021/cg300237e
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C13 H10 Co N O6'
_chemical_formula_weight         335.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.83(3)
_cell_angle_beta                 99.51(3)
_cell_angle_gamma                104.30(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2133(14)
_cell_length_b                   10.076(2)
_cell_length_c                   10.213(2)
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      2.2857
_cell_volume                     627.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7591
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.8121
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0613
_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)+(0.2300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2859
_reflns_number_gt                2460
_reflns_number_total             2949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300237e_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        627.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
N1 N 0.8620(6) 0.7730(5) 1.1818(4) 0.0239(8) Uani 1 1 d .
C13 C 0.8512(8) 0.6401(6) 1.0688(5) 0.0304(11) Uani 1 1 d .
H13 H 0.9389 0.5912 1.0869 0.036 Uiso 1 1 calc R
C12 C 0.7315(8) 0.8403(6) 1.1532(5) 0.0285(10) Uani 1 1 d .
H12 H 0.7352 0.9323 1.2296 0.034 Uiso 1 1 calc R
O3 O 0.1159(6) 0.1051(4) 0.4725(4) 0.0232(7) Uani 1 1 d .
C11 C 0.1475(8) 0.1896(6) 0.4050(5) 0.0251(10) Uani 1 1 d .
Co1 Co 0.08883(9) 0.87823(6) 0.38314(6) 0.0220(3) Uani 1 1 d D
O1 O 0.1095(6) 0.6655(4) 0.3564(4) 0.0283(8) Uani 1 1 d .
O4 O 0.1071(7) 0.1385(4) 0.2682(4) 0.0360(9) Uani 1 1 d .
O5 O 0.3169(7) 0.8983(5) 0.2776(5) 0.0395(10) Uani 1 1 d D
O2 O 0.3049(6) 0.8705(4) 0.5652(4) 0.0290(8) Uani 1 1 d .
C1 C 0.2337(7) 0.7259(5) 0.4853(5) 0.0224(9) Uani 1 1 d .
C3 C 0.2042(6) 0.4622(5) 0.4511(5) 0.0197(9) Uani 1 1 d .
H3 H 0.1261 0.4235 0.3528 0.024 Uiso 1 1 calc R
C5 C 0.3645(7) 0.4218(5) 0.6514(5) 0.0236(9) Uani 1 1 d .
H5 H 0.3919 0.3551 0.6872 0.028 Uiso 1 1 calc R
C6 C 0.4457(7) 0.5779(6) 0.7429(5) 0.0243(10) Uani 1 1 d .
C2 C 0.2830(7) 0.6189(5) 0.5426(5) 0.0228(9) Uani 1 1 d .
C8 C 0.5852(7) 0.6432(6) 0.8968(5) 0.0231(9) Uani 1 1 d .
C4 C 0.2402(7) 0.3602(5) 0.5040(5) 0.0205(9) Uani 1 1 d .
C7 C 0.4045(7) 0.6797(5) 0.6905(5) 0.0232(9) Uani 1 1 d .
H7 H 0.4570 0.7860 0.7529 0.028 Uiso 1 1 calc R
C10 C 0.5915(8) 0.7771(6) 1.0137(5) 0.0298(11) Uani 1 1 d .
H10 H 0.5015 0.8255 0.9990 0.036 Uiso 1 1 calc R
C9 C 0.7170(9) 0.5720(6) 0.9273(6) 0.0325(12) Uani 1 1 d .
H9 H 0.7146 0.4792 0.8529 0.039 Uiso 1 1 calc R
O6 O 0.1791(10) 0.9143(8) 0.0148(7) 0.0718(17) Uani 1 1 d D
H6A H 0.149(14) 0.823(5) -0.056(8) 0.108 Uiso 1 1 d D
H6B H 0.077(9) 0.923(11) 0.044(10) 0.108 Uiso 1 1 d D
H5B H 0.421(9) 0.978(7) 0.333(5) 0.108 Uiso 1 1 d D
H5A H 0.277(8) 0.899(11) 0.195(6) 0.108 Uiso 1 1 d 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
C13 N1 C12 117.0(4) . .
C13 N1 Co1 120.5(3) . 1_656
C12 N1 Co1 122.2(3) . 1_656
N1 C13 C9 123.5(5) . .
N1 C12 C10 122.3(4) . .
C11 O3 Co1 124.7(3) . 1_545
C11 O3 Co1 123.2(3) . 2_566
Co1 O3 Co1 102.91(15) 1_545 2_566
O4 C11 O3 124.6(5) . .
O4 C11 C4 119.4(4) . .
O3 C11 C4 116.0(4) . .
O3 Co1 N1 104.32(16) 1_565 1_454
O3 Co1 O1 162.96(16) 1_565 .
N1 Co1 O1 92.09(15) 1_454 .
O3 Co1 O5 95.74(17) 1_565 .
N1 Co1 O5 92.64(16) 1_454 .
O1 Co1 O5 87.96(17) . .
O3 Co1 O3 77.09(15) 1_565 2_566
N1 Co1 O3 95.48(15) 1_454 2_566
O1 Co1 O3 97.07(13) . 2_566
O5 Co1 O3 170.27(15) . 2_566
O3 Co1 O2 103.03(14) 1_565 .
N1 Co1 O2 152.29(14) 1_454 .
O1 Co1 O2 60.31(13) . .
O5 Co1 O2 89.00(16) . .
O3 Co1 O2 86.30(13) 2_566 .
C1 O1 Co1 93.0(3) . .
C1 O2 Co1 85.6(3) . .
O2 C1 O1 120.8(4) . .
O2 C1 C2 121.5(4) . .
O1 C1 C2 117.7(4) . .
C2 C3 C4 120.6(4) . .
C6 C5 C4 121.2(4) . .
C5 C6 C7 119.9(4) . .
C5 C6 C8 121.0(4) . .
C7 C6 C8 119.0(4) . .
C3 C2 C7 120.5(4) . .
C3 C2 C1 119.5(4) . .
C7 C2 C1 119.9(4) . .
C10 C8 C9 117.2(4) . .
C10 C8 C6 121.7(4) . .
C9 C8 C6 121.1(4) . .
C3 C4 C5 118.6(4) . .
C3 C4 C11 120.1(4) . .
C5 C4 C11 121.2(4) . .
C6 C7 C2 119.1(4) . .
C8 C10 C12 120.4(5) . .
C13 C9 C8 119.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C13 1.342(6) .
N1 C12 1.348(6) .
N1 Co1 2.073(4) 1_656
C13 C9 1.380(7) .
C12 C10 1.389(7) .
O3 C11 1.298(5) .
O3 Co1 2.033(3) 1_545
O3 Co1 2.242(4) 2_566
C11 O4 1.229(6) .
C11 C4 1.493(6) .
Co1 O3 2.033(3) 1_565
Co1 N1 2.073(4) 1_454
Co1 O1 2.095(4) .
Co1 O5 2.123(4) .
Co1 O3 2.242(4) 2_566
Co1 O2 2.261(4) .
O1 C1 1.264(6) .
O2 C1 1.259(6) .
C1 C2 1.504(6) .
C3 C2 1.370(7) .
C3 C4 1.396(6) .
C5 C6 1.367(7) .
C5 C4 1.407(6) .
C6 C7 1.403(6) .
C6 C8 1.494(6) .
C2 C7 1.406(6) .
C8 C10 1.377(7) .
C8 C9 1.391(7) .
