#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:31:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179332 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/29/4322970.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_4322970
loop_
_publ_author_name
'Jian Lu'
'Carolyn Yu'
'Tianyan Niu'
'Tasneem Paliwala'
'Gerardo Crisci'
'Fernando Somosa'
'Allan J. Jacobson'
_publ_section_title
;
 One-Dimensional Coordination Polymers of Cobalt with 4,4'-Bipyridine:
 Syntheses and Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4637
_journal_page_last               4640
_journal_paper_doi               10.1021/ic971614g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C14 H14 Co N2 O4'
_chemical_formula_weight         333.20
_chemical_name_common            '(4,4'-bipy)Cobalt acetate '
_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
_cell_angle_alpha                109.79(1)
_cell_angle_beta                 99.90(1)
_cell_angle_gamma                100.98(1)
_cell_formula_units_Z            2
_cell_length_a                   7.996(1)
_cell_length_b                   9.128(1)
_cell_length_c                   10.676(1)
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     695.80(15)
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      223(2)
_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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4319
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8049
_exptl_absorpt_correction_type   'empirical (SADABS) '
_exptl_crystal_colour            maroon
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       rod
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.4mm
_exptl_crystal_size_mid          0.05mm
_exptl_crystal_size_min          0.05mm
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_obs          0.0256
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0416P)²+0.3083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0704
_refine_ls_wR_factor_obs         0.0694
_reflns_number_observed          2739
_reflns_number_total             2999
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971614g_3.cif
_cod_data_source_block           Co(OAc)2(4,4'-bipy)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.3083P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.3083P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        695.8(1)
_cod_database_code               4322970
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.66973(3) 0.98172(2) 0.65298(2) 0.01773(8) Uani 1 d . .
O1 O 0.40868(16) 0.88660(16) 0.62089(12) 0.0293(3) Uani 1 d . .
O2 O 0.24466(18) 0.84234(14) 0.41336(12) 0.0277(3) Uani 1 d . .
O3 O 0.71924(17) 0.83001(16) 0.76669(13) 0.0304(3) Uani 1 d . .
O4 O 0.94243(17) 0.99312(17) 0.74888(14) 0.0333(3) Uani 1 d . .
N1 N 0.67565(19) 0.79521(16) 0.46428(13) 0.0202(3) Uani 1 d . .
N2 N 0.65636(19) 0.17298(16) -0.16462(13) 0.0207(3) Uani 1 d . .
C1 C 0.5719(2) 0.6450(2) 0.42297(17) 0.0250(3) Uani 1 d . .
H1 H 0.5034 0.6229 0.4798 0.030 Uiso 1 calc R .
C2 C 0.5606(2) 0.52063(19) 0.30074(17) 0.0246(3) Uani 1 d . .
H2 H 0.4858 0.4186 0.2769 0.029 Uiso 1 calc R .
C3 C 0.6626(2) 0.54998(18) 0.21346(15) 0.0182(3) Uani 1 d . .
C4 C 0.7715(2) 0.7056(2) 0.25669(17) 0.0230(3) Uani 1 d . .
H4 H 0.8421 0.7310 0.2023 0.028 Uiso 1 calc R .
C5 C 0.7746(2) 0.82287(19) 0.38110(17) 0.0227(3) Uani 1 d . .
H5 H 0.8491 0.9258 0.4081 0.027 Uiso 1 calc R .
C6 C 0.5511(3) 0.1463(2) -0.08521(17) 0.0271(4) Uani 1 d . .
H6 H 0.4761 0.0434 -0.1134 0.033 Uiso 1 calc R .
C7 C 0.5476(2) 0.2638(2) 0.03682(18) 0.0269(4) Uani 1 d . .
H7 H 0.4727 0.2384 0.0886 0.032 Uiso 1 calc R .
C8 C 0.6567(2) 0.42004(18) 0.08160(15) 0.0184(3) Uani 1 d . .
C9 C 0.7622(2) 0.4477(2) -0.00341(18) 0.0282(4) Uani 1 d . .
H9 H 0.8357 0.5504 0.0204 0.034 Uiso 1 calc R .
C10 C 0.7584(2) 0.3235(2) -0.12300(18) 0.0278(4) Uani 1 d . .
H10 H 0.8308 0.3458 -0.1774 0.033 Uiso 1 calc R .
C11 C 0.2754(2) 0.81499(19) 0.52142(16) 0.0212(3) Uani 1 d . .
C12 C 0.1377(3) 0.6848(3) 0.5313(2) 0.0412(5) Uani 1 d . .
H12A H 0.0388 0.7251 0.5512 0.062 Uiso 1 calc R .
H12B H 0.1866 0.6532 0.6035 0.062 Uiso 1 calc R .
H12C H 0.0997 0.5930 0.4454 0.062 Uiso 1 calc R .
C13 C 0.8828(2) 0.8856(2) 0.78994(17) 0.0268(4) Uani 1 d . .
C14 C 1.0038(4) 0.8201(3) 0.8659(3) 0.0538(6) Uani 1 d . .
H14A H 0.9681 0.8186 0.9470 0.081 Uiso 1 calc R .
H14B H 1.1221 0.8873 0.8921 0.081 Uiso 1 calc R .
H14C H 0.9990 0.7121 0.8076 0.081 Uiso 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
_geom_angle_publ_flag
O2 Co O1 120.41(6) 2_676 . ?
O2 Co N2 86.40(5) 2_676 1_566 ?
O1 Co N2 87.59(5) . 1_566 ?
O2 Co N1 91.80(5) 2_676 . ?
O1 Co N1 91.44(5) . . ?
N2 Co N1 177.16(5) 1_566 . ?
O2 Co O3 151.10(6) 2_676 . ?
O1 Co O3 88.30(5) . . ?
N2 Co O3 92.08(5) 1_566 . ?
N1 Co O3 90.56(5) . . ?
O2 Co O4 91.71(5) 2_676 . ?
O1 Co O4 147.75(5) . . ?
N2 Co O4 91.99(5) 1_566 . ?
N1 Co O4 90.26(5) . . ?
O3 Co O4 59.48(5) . . ?
C11 O1 Co 138.23(11) . . ?
C11 O2 Co 138.16(11) . 2_676 ?
C13 O3 Co 90.86(10) . . ?
C13 O4 Co 89.33(11) . . ?
C1 N1 C5 116.67(13) . . ?
C1 N1 Co 120.04(11) . . ?
C5 N1 Co 123.24(11) . . ?
C10 N2 C6 116.51(14) . . ?
C10 N2 Co 121.20(11) . 1_544 ?
C6 N2 Co 122.25(11) . 1_544 ?
N1 C1 C2 123.96(15) . . ?
C1 C2 C3 119.33(15) . . ?
C4 C3 C2 116.80(14) . . ?
C4 C3 C8 121.75(14) . . ?
C2 C3 C8 121.45(14) . . ?
C5 C4 C3 119.97(15) . . ?
N1 C5 C4 123.27(15) . . ?
N2 C6 C7 123.66(15) . . ?
C6 C7 C8 119.79(15) . . ?
C9 C8 C7 116.15(14) . . ?
C9 C8 C3 121.53(14) . . ?
C7 C8 C3 122.31(14) . . ?
C10 C9 C8 120.33(15) . . ?
N2 C10 C9 123.52(15) . . ?
O1 C11 O2 125.95(16) . . ?
O1 C11 C12 117.68(16) . . ?
O2 C11 C12 116.37(16) . . ?
O4 C13 O3 120.29(16) . . ?
O4 C13 C14 120.86(19) . . ?
O3 C13 C14 118.85(19) . . ?
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
Co O2 2.0168(12) 2_676 ?
Co O1 2.0224(13) . ?
Co N2 2.1661(13) 1_566 ?
Co N1 2.1679(13) . ?
Co O3 2.1749(13) . ?
Co O4 2.2106(14) . ?
O1 C11 1.2514(21) . ?
O2 C11 1.2547(20) . ?
O2 Co 2.0168(12) 2_676 ?
O3 C13 1.2564(23) . ?
O4 C13 1.2522(23) . ?
N1 C1 1.3396(21) . ?
N1 C5 1.3401(21) . ?
N2 C10 1.3362(21) . ?
N2 C6 1.3392(21) . ?
N2 Co 2.1661(13) 1_544 ?
C1 C2 1.3843(22) . ?
C2 C3 1.3975(21) . ?
C3 C4 1.3911(22) . ?
C3 C8 1.4885(21) . ?
C4 C5 1.3879(22) . ?
C6 C7 1.3877(23) . ?
C7 C8 1.3943(22) . ?
C8 C9 1.3920(22) . ?
C9 C10 1.3822(23) . ?
C11 C12 1.5039(24) . ?
C13 C14 1.4941(27) . ?
