#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:19:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179660 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/13/4511333.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_4511333
loop_
_publ_author_name
'Zhao, Xia-Xia'
'Ma, Jian-Ping'
'Dong, Yu-Bin'
'Huang, Ru-Qi'
'Lai, Tianshu'
_publ_section_title
;
 Construction of Metal−Organic Frameworks (M = Cd(II), Co(II),
 Zn(II), and Cu(II)) Based on Semirigid Oxadiazole Bridging Ligands by
 Solution and Hydrothermal Reactions
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1058
_journal_paper_doi               10.1021/cg060583+
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C20 H16 Co N6 O4'
_chemical_formula_weight         463.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   10.015(3)
_cell_length_b                   16.303(5)
_cell_length_c                   5.9874(17)
_cell_measurement_temperature    293(2)
_cell_volume                     977.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5272
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(2)
_refine_ls_extinction_coef       0.025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0295
_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)+(0.0648P)²+0.2051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                1749
_reflns_number_total             1813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060583%2Bsi20060901_024314.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        977.5(5)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4511333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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
Co1 Co 1.0000 0.5000 -0.37662(7) 0.02647(18) Uani 1 2 d S
N1 N 0.7607(2) 0.33162(15) -0.0506(5) 0.0408(6) Uani 1 1 d .
N2 N 0.8498(3) 0.34288(16) 0.1173(5) 0.0483(6) Uani 1 1 d .
N3 N 0.9040(2) 0.41962(16) -0.1801(4) 0.0405(6) Uani 1 1 d .
O1 O 0.1384(2) 0.46301(15) 0.4139(4) 0.0492(6) Uani 1 1 d .
O2 O 0.2047(3) 0.39319(19) 0.7086(5) 0.0638(8) Uani 1 1 d .
C1 C 0.2186(3) 0.41421(19) 0.5124(5) 0.0391(7) Uani 1 1 d .
C2 C 0.3326(3) 0.38098(18) 0.3771(6) 0.0390(6) Uani 1 1 d .
C3 C 0.3626(3) 0.4133(2) 0.1713(6) 0.0496(8) Uani 1 1 d .
H3 H 0.3129 0.4571 0.1166 0.059 Uiso 1 1 calc R
C4 C 0.4662(3) 0.3812(2) 0.0435(6) 0.0542(9) Uani 1 1 d .
H4 H 0.4863 0.4041 -0.0949 0.065 Uiso 1 1 calc R
C5 C 0.5398(3) 0.31492(17) 0.1231(6) 0.0414(7) Uani 1 1 d .
C6 C 0.5081(3) 0.28182(18) 0.3290(5) 0.0466(7) Uani 1 1 d .
H6 H 0.5556 0.2370 0.3828 0.056 Uiso 1 1 calc R
C7 C 0.4051(3) 0.3154(2) 0.4566(6) 0.0476(8) Uani 1 1 d .
H7 H 0.3853 0.2934 0.5960 0.057 Uiso 1 1 calc R
C8 C 0.6475(3) 0.27633(19) -0.0206(6) 0.0470(8) Uani 1 1 d .
H8A H 0.6779 0.2260 0.0490 0.056 Uiso 1 1 calc R
H8B H 0.6103 0.2625 -0.1654 0.056 Uiso 1 1 calc R
C9 C 0.9342(3) 0.39532(19) 0.0311(6) 0.0445(7) Uani 1 1 d .
H9 H 1.0087 0.4144 0.1080 0.053 Uiso 1 1 calc R
C10 C 0.7933(3) 0.3766(2) -0.2256(6) 0.0418(7) Uani 1 1 d .
H10 H 0.7465 0.3783 -0.3597 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
O1 Co1 O1 100.62(13) 1_654 2_664
O1 Co1 N3 103.71(9) 1_654 2_765
O1 Co1 N3 120.79(9) 2_664 2_765
O1 Co1 N3 120.79(9) 1_654 .
O1 Co1 N3 103.71(9) 2_664 .
N3 Co1 N3 108.20(15) 2_765 .
C10 N1 N2 110.5(2) . .
C10 N1 C8 129.3(3) . .
N2 N1 C8 120.2(3) . .
C9 N2 N1 102.8(3) . .
C10 N3 C9 102.8(3) . .
C10 N3 Co1 128.2(2) . .
C9 N3 Co1 129.0(2) . .
C1 O1 Co1 109.9(2) . 1_456
O2 C1 O1 122.9(3) . .
O2 C1 C2 120.0(3) . .
O1 C1 C2 117.1(3) . .
C3 C2 C7 119.5(3) . .
C3 C2 C1 120.8(3) . .
C7 C2 C1 119.6(3) . .
C2 C3 C4 120.9(3) . .
C3 C4 C5 119.9(3) . .
C6 C5 C4 119.1(3) . .
C6 C5 C8 120.5(3) . .
C4 C5 C8 120.3(3) . .
C5 C6 C7 120.3(3) . .
C2 C7 C6 120.3(3) . .
N1 C8 C5 111.5(2) . .
N2 C9 N3 114.4(3) . .
N1 C10 N3 109.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.964(2) 1_654
Co1 O1 1.964(2) 2_664
Co1 N3 2.006(3) 2_765
Co1 N3 2.006(3) .
N1 C10 1.320(4) .
N1 N2 1.357(4) .
N1 C8 1.460(4) .
N2 C9 1.308(4) .
N3 C10 1.340(4) .
N3 C9 1.360(4) .
O1 C1 1.275(4) .
O1 Co1 1.964(2) 1_456
O2 C1 1.232(4) .
C1 C2 1.501(4) .
C2 C3 1.373(5) .
C2 C7 1.378(4) .
C3 C4 1.391(5) .
C4 C5 1.393(5) .
C5 C6 1.383(4) .
C5 C8 1.516(4) .
C6 C7 1.395(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C10 N1 N2 C9 -0.4(3) .
C8 N1 N2 C9 -179.7(3) .
O1 Co1 N3 C10 -88.0(3) 1_654
O1 Co1 N3 C10 23.4(3) 2_664
N3 Co1 N3 C10 152.9(3) 2_765
O1 Co1 N3 C9 92.2(3) 1_654
O1 Co1 N3 C9 -156.3(3) 2_664
N3 Co1 N3 C9 -26.9(2) 2_765
Co1 O1 C1 O2 2.1(4) 1_456
Co1 O1 C1 C2 -179.0(2) 1_456
O2 C1 C2 C3 -169.4(3) .
O1 C1 C2 C3 11.6(4) .
O2 C1 C2 C7 12.9(5) .
O1 C1 C2 C7 -166.1(3) .
C7 C2 C3 C4 -0.8(5) .
C1 C2 C3 C4 -178.5(3) .
C2 C3 C4 C5 0.8(5) .
C3 C4 C5 C6 0.1(5) .
C3 C4 C5 C8 176.3(3) .
C4 C5 C6 C7 -1.1(5) .
C8 C5 C6 C7 -177.2(3) .
C3 C2 C7 C6 -0.1(5) .
C1 C2 C7 C6 177.6(3) .
C5 C6 C7 C2 1.1(5) .
C10 N1 C8 C5 -103.1(4) .
N2 N1 C8 C5 76.1(3) .
C6 C5 C8 N1 -115.4(3) .
C4 C5 C8 N1 68.5(4) .
N1 N2 C9 N3 1.0(4) .
C10 N3 C9 N2 -1.3(4) .
Co1 N3 C9 N2 178.5(2) .
N2 N1 C10 N3 -0.4(4) .
C8 N1 C10 N3 178.9(3) .
C9 N3 C10 N1 1.0(4) .
Co1 N3 C10 N1 -178.9(2) .
