#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:51:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179600 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/64/4506439.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_4506439
loop_
_publ_author_name
'Zuo, Ya'
'Fang, Ming'
'Xiong, Gang'
'Shi, Peng-Fei'
'Zhao, Bin'
'Cui, Jian-Zhong'
'Cheng, Peng'
_publ_section_title
;
 Structural Diversity, Luminescence, and Magnetic Property: Series of
 Coordination Polymers with 2,2′-Bipyridyl-4,4′-Dicarboxylic
 Acid
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3917
_journal_paper_doi               10.1021/cg300323u
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C12 H12 Co N2 O7'
_chemical_formula_weight         355.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   7.3326(15)
_cell_length_b                   13.460(3)
_cell_length_c                   14.190(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1400.5(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14314
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0320
_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)+(0.0351P)²+2.2380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                2442
_reflns_number_total             2489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300323u_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1400.4(5)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4506439
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'
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 0.19261(6) 0.21174(3) 0.69042(3) 0.01243(13) Uani 1 1 d .
C1 C 0.2118(5) 0.1109(2) 0.8761(2) 0.0133(7) Uani 1 1 d .
C2 C 0.2284(5) 0.0355(2) 0.9416(2) 0.0146(7) Uani 1 1 d .
H2 H 0.2262 0.0502 1.0056 0.017 Uiso 1 1 calc R
C3 C 0.2485(4) -0.0618(2) 0.9118(2) 0.0138(7) Uani 1 1 d .
C4 C 0.2483(5) -0.0808(2) 0.8157(2) 0.0183(7) Uani 1 1 d .
H4 H 0.2589 -0.1455 0.7932 0.022 Uiso 1 1 calc R
C5 C 0.2323(5) -0.0020(2) 0.7540(2) 0.0186(8) Uani 1 1 d .
H5 H 0.2325 -0.0150 0.6897 0.022 Uiso 1 1 calc R
C6 C 0.1946(5) 0.2186(2) 0.9004(2) 0.0150(6) Uani 1 1 d .
C7 C 0.2027(5) 0.2535(2) 0.9924(2) 0.0161(7) Uani 1 1 d .
H7 H 0.2149 0.2090 1.0422 0.019 Uiso 1 1 calc R
C8 C 0.1927(6) 0.3540(2) 1.0099(2) 0.0164(7) Uani 1 1 d .
C9 C 0.1725(5) 0.4185(2) 0.9341(2) 0.0202(8) Uani 1 1 d .
H9 H 0.1639 0.4867 0.9436 0.024 Uiso 1 1 calc R
C10 C 0.1653(5) 0.3788(3) 0.8437(2) 0.0203(8) Uani 1 1 d .
H10 H 0.1538 0.4221 0.7929 0.024 Uiso 1 1 calc R
C11 C 0.2064(5) 0.3915(2) 1.1116(2) 0.0176(7) Uani 1 1 d .
C12 C 0.2707(4) -0.1449(2) 0.9823(2) 0.0132(7) Uani 1 1 d .
N1 N 0.2165(4) 0.09168(19) 0.78263(18) 0.0142(6) Uani 1 1 d .
N2 N 0.1742(4) 0.2809(2) 0.82629(18) 0.0155(6) Uani 1 1 d .
O1 O 0.3001(4) -0.23131(15) 0.95043(15) 0.0160(5) Uani 1 1 d .
O2 O 0.2608(3) -0.12247(16) 1.06777(16) 0.0184(6) Uani 1 1 d .
O3 O 0.2107(4) 0.32418(17) 1.17339(15) 0.0196(5) Uani 1 1 d .
O4 O 0.2134(5) 0.48192(18) 1.12523(18) 0.0336(7) Uani 1 1 d .
O5 O 0.4683(3) 0.2329(2) 0.69574(19) 0.0260(6) Uani 1 1 d .
O6 O 0.1481(3) 0.33545(17) 0.60602(16) 0.0183(6) Uani 1 1 d .
O7 O -0.0782(3) 0.16876(17) 0.67419(17) 0.0181(5) 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
O5 Co1 O6 93.74(10) . .
O5 Co1 O7 170.76(11) . .
O6 Co1 O7 90.52(10) . .
O5 Co1 N1 90.09(11) . .
O6 Co1 N1 174.67(11) . .
O7 Co1 N1 86.23(11) . .
O5 Co1 O2 87.15(10) . 2_554
O6 Co1 O2 90.36(9) . 2_554
O7 Co1 O2 84.62(10) . 2_554
N1 Co1 O2 93.53(10) . 2_554
O5 Co1 N2 88.21(11) . .
O6 Co1 N2 99.22(10) . .
O7 Co1 N2 99.21(10) . .
N1 Co1 N2 77.18(10) . .
O2 Co1 N2 169.61(10) 2_554 .
N1 C1 C2 121.1(3) . .
N1 C1 C6 114.5(3) . .
C2 C1 C6 124.4(3) . .
C1 C2 C3 120.0(3) . .
C2 C3 C4 118.3(3) . .
C2 C3 C12 120.7(3) . .
C4 C3 C12 121.0(3) . .
C5 C4 C3 118.8(3) . .
N1 C5 C4 122.9(3) . .
N2 C6 C7 121.7(3) . .
N2 C6 C1 115.5(3) . .
C7 C6 C1 122.7(3) . .
C8 C7 C6 119.9(3) . .
C7 C8 C9 118.7(3) . .
C7 C8 C11 119.3(3) . .
C9 C8 C11 122.0(3) . .
C8 C9 C10 118.5(3) . .
N2 C10 C9 123.0(3) . .
O4 C11 O3 126.8(3) . .
O4 C11 C8 118.4(3) . .
O3 C11 C8 114.8(3) . .
O2 C12 O1 125.3(3) . .
O2 C12 C3 117.1(3) . .
O1 C12 C3 117.6(3) . .
C5 N1 C1 118.9(3) . .
C5 N1 Co1 123.4(2) . .
C1 N1 Co1 117.7(2) . .
C10 N2 C6 118.1(3) . .
C10 N2 Co1 126.5(2) . .
C6 N2 Co1 115.0(2) . .
C12 O2 Co1 130.0(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.043(2) .
Co1 O6 2.077(2) .
Co1 O7 2.081(2) .
Co1 N1 2.087(3) .
Co1 O2 2.142(2) 2_554
Co1 N2 2.145(3) .
C1 N1 1.352(4) .
C1 C2 1.381(4) .
C1 C6 1.495(5) .
C2 C3 1.385(5) .
C3 C4 1.388(5) .
C3 C12 1.509(4) .
C4 C5 1.380(5) .
C5 N1 1.330(4) .
C6 N2 1.354(4) .
C6 C7 1.389(4) .
C7 C8 1.377(5) .
C8 C9 1.391(5) .
C8 C11 1.532(4) .
C9 C10 1.391(5) .
C10 N2 1.341(4) .
C11 O4 1.233(4) .
C11 O3 1.261(4) .
C12 O2 1.252(4) .
C12 O1 1.266(4) .
O2 Co1 2.142(2) 2
