#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/33/8103380.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_8103380
loop_
_publ_author_name
'Songbai Han'
'Yuntao Liu'
_publ_section_title
;
 Crystal structure of
 catena-[m2-bis(biphenyl-2,2'-dicarboxylato-O:O')]-(m2-pyrazine-N:N')dicobalt(II),
 Co(C4H4N2)(C14H8O4)2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              269
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C16 H10 Co N O4'
_chemical_formula_weight         339.18
_chemical_name_systematic
; 
catena-[m2-bis(biphenyl-2,2'-dicarboxylato-O:O')]-(m2-pyrazine-N:N')dicobalt(II) 
;
_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
_audit_update_record
;
2011-10-08 # Formatted by publCIF
;
_cell_angle_alpha                83.435(7)
_cell_angle_beta                 73.225(5)
_cell_angle_gamma                69.766(6)
_cell_formula_units_Z            2
_cell_length_a                   7.295(3)
_cell_length_b                   9.469(4)
_cell_length_c                   11.046(4)
_cell_measurement_reflns_used    1056
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.78
_cell_volume                     685.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL(Sheldrick, 1997b)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4059
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'bruker sadabs, 1998'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.891
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0799
_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)+(0.1478P)²+2.6954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                2373
_reflns_number_total             2877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3747.cff
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103380
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
Co1 Co 0.85349(10) 0.12792(7) 0.00097(7) 0.0107(3) Uani 1 1 d .
O1 O 0.6701(7) 0.0329(5) 0.1217(5) 0.0287(11) Uani 1 1 d .
O2 O 0.9343(8) 0.1752(6) 0.1418(5) 0.0349(12) Uani 1 1 d .
O3 O 0.8111(7) 0.0391(5) -0.1364(5) 0.0298(11) Uani 1 1 d .
O4 O 1.0774(7) 0.1843(5) -0.1180(6) 0.0354(12) Uani 1 1 d .
N1 N 0.6357(7) 0.3537(6) -0.0031(5) 0.0235(11) Uani 1 1 d .
C1 C 0.2817(9) -0.1759(7) 0.3896(7) 0.0261(14) Uani 1 1 d .
H1 H 0.1519 -0.1229 0.4416 0.031 Uiso 1 1 calc R
C2 C 0.7408(9) -0.1031(7) 0.1535(6) 0.0228(12) Uani 1 1 d .
C3 C 0.0606(10) 0.3069(7) 0.2915(7) 0.0268(14) Uani 1 1 d .
H3 H -0.0503 0.3624 0.2580 0.032 Uiso 1 1 calc R
C4 C 0.1564(9) 0.1554(7) 0.2655(6) 0.0226(12) Uani 1 1 d .
C5 C 0.5397(10) -0.4106(7) 0.3165(8) 0.0317(16) Uani 1 1 d .
H5 H 0.5843 -0.5175 0.3160 0.038 Uiso 1 1 calc R
C6 C 0.3799(11) 0.1475(8) 0.3904(6) 0.0278(14) Uani 1 1 d .
H6 H 0.4911 0.0932 0.4240 0.033 Uiso 1 1 calc R
C7 C 0.5971(9) -0.1761(7) 0.2387(6) 0.0230(13) Uani 1 1 d .
C8 C 0.3499(11) -0.3305(8) 0.3917(7) 0.0328(16) Uani 1 1 d .
H8 H 0.2667 -0.3833 0.4452 0.039 Uiso 1 1 calc R
C9 C 0.2877(11) 0.2987(8) 0.4129(7) 0.0306(15) Uani 1 1 d .
H9 H 0.3364 0.3478 0.4609 0.037 Uiso 1 1 calc R
C10 C 0.1250(12) 0.3795(8) 0.3664(7) 0.0320(15) Uani 1 1 d .
H10 H 0.0573 0.4832 0.3850 0.038 Uiso 1 1 calc R
C11 C 0.3100(12) 0.5320(9) 0.0610(11) 0.054(3) Uani 1 1 d .
H11 H 0.1723 0.5503 0.1072 0.065 Uiso 1 1 calc R
C12 C 0.4432(12) 0.3864(9) 0.0580(10) 0.056(3) Uani 1 1 d .
H12 H 0.3945 0.3084 0.1010 0.067 Uiso 1 1 calc R
C13 C 0.6621(10) -0.3333(7) 0.2428(7) 0.0299(15) Uani 1 1 d .
H13 H 0.7936 -0.3879 0.1937 0.036 Uiso 1 1 calc R
C14 C 0.4019(9) -0.0954(7) 0.3112(6) 0.0196(12) Uani 1 1 d .
C15 C 0.0864(10) 0.0905(7) 0.1762(6) 0.0232(13) Uani 1 1 d .
C16 C 0.3138(9) 0.0710(7) 0.3187(6) 0.0209(12) 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
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
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
O2 Co1 O3 168.25(19) . .
O2 Co1 O4 89.2(3) . .
O3 Co1 O4 90.8(2) . .
O2 Co1 O1 89.6(2) . .
O3 Co1 O1 88.1(2) . .
O4 Co1 O1 168.81(18) . .
O2 Co1 N1 92.7(2) . .
O3 Co1 N1 99.0(2) . .
O4 Co1 N1 93.0(2) . .
O1 Co1 N1 98.20(19) . .
O2 Co1 Co1 84.38(14) . 2_755
O3 Co1 Co1 84.01(14) . 2_755
O4 Co1 Co1 81.14(14) . 2_755
O1 Co1 Co1 87.68(13) . 2_755
N1 Co1 Co1 173.44(15) . 2_755
C2 O1 Co1 118.9(4) . .
C15 O2 Co1 122.8(4) 1_655 .
C15 O3 Co1 123.4(4) 2_655 .
C2 O4 Co1 127.0(4) 2_755 .
C12 N1 C11 115.3(6) . 2_665
C12 N1 Co1 122.2(5) . .
C11 N1 Co1 122.4(5) 2_665 .
C8 C1 C14 120.7(6) . .
O4 C2 O1 125.3(6) 2_755 .
O4 C2 C7 116.5(5) 2_755 .
O1 C2 C7 118.2(5) . .
C4 C3 C10 120.9(6) . .
C3 C4 C16 120.1(6) . .
C3 C4 C15 116.9(6) . .
C16 C4 C15 123.0(5) . .
C13 C5 C8 119.3(6) . .
C9 C6 C16 121.6(6) . .
C13 C7 C14 119.2(6) . .
C13 C7 C2 117.1(6) . .
C14 C7 C2 123.7(5) . .
C1 C8 C5 120.7(6) . .
C6 C9 C10 120.3(6) . .
C9 C10 C3 119.1(6) . .
N1 C11 C12 123.2(7) 2_665 .
N1 C12 C11 121.4(7) . .
C5 C13 C7 121.4(6) . .
C1 C14 C7 118.7(6) . .
C1 C14 C16 115.8(5) . .
C7 C14 C16 125.4(5) . .
O3 C15 O2 124.9(6) 2_655 1_455
O3 C15 C4 118.2(6) 2_655 .
O2 C15 C4 116.8(5) 1_455 .
C4 C16 C6 117.8(6) . .
C4 C16 C14 123.0(6) . .
C6 C16 C14 119.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.959(5) .
Co1 O3 1.962(5) .
Co1 O4 1.971(5) .
Co1 O1 1.976(5) .
Co1 N1 2.183(5) .
Co1 Co1 2.6158(15) 2_755
O1 C2 1.261(7) .
O2 C15 1.256(8) 1_655
O3 C15 1.247(8) 2_655
O4 C2 1.253(8) 2_755
N1 C12 1.312(9) .
N1 C11 1.316(9) 2_665
C1 C8 1.373(9) .
C1 C14 1.405(9) .
C2 O4 1.253(8) 2_755
C2 C7 1.499(9) .
C3 C4 1.383(8) .
C3 C10 1.399(9) .
C4 C16 1.397(9) .
C4 C15 1.502(9) .
C5 C13 1.375(10) .
C5 C8 1.392(10) .
C6 C9 1.372(9) .
C6 C16 1.406(9) .
C7 C13 1.397(9) .
C7 C14 1.408(9) .
C9 C10 1.375(10) .
C11 N1 1.316(9) 2_665
C11 C12 1.382(11) .
C14 C16 1.484(8) .
C15 O3 1.247(8) 2_655
C15 O2 1.256(8) 1_455
