#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052511.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_7052511
loop_
_publ_author_name
'Zhou, You-Fu'
'Yuan, Da-Qiang'
'Wu, Ben-Lai'
'Wang, Rui-Hu'
'Hong, Mao-Chun'
_publ_section_title
;
 Design of metal-organic NLO materials: complexes derived from
 pyridine-3,4-dicarboxylate
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1590
_journal_paper_doi               10.1039/b401802h
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C7 H9 Co N O7'
_chemical_formula_weight         278.08
_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                75.614(3)
_cell_angle_beta                 68.570(4)
_cell_angle_gamma                76.107(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1111(12)
_cell_length_b                   7.8561(13)
_cell_length_c                   9.0310(16)
_cell_measurement_temperature    293(2)
_cell_volume                     448.63(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2328
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.1475P)²+0.5869P] where
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2615
_reflns_number_gt                1132
_reflns_number_total             1554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401802h.txt
_cod_data_source_block           Co2New
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052511
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 1.01715(17) 0.24221(15) 0.28331(14) 0.0586(18) Uani 1 1 d . . .
C1 C 0.7479(13) 0.5978(11) 0.3589(10) 0.056(3) Uani 1 1 d . . .
H1A H 0.8512 0.6064 0.3955 0.068 Uiso 1 1 calc R . .
C2 C 0.5803(13) 0.7250(13) 0.3809(11) 0.062(3) Uani 1 1 d . . .
H2A H 0.5684 0.8174 0.4329 0.074 Uiso 1 1 calc R . .
C3 C 0.4239(13) 0.7167(11) 0.3245(10) 0.055(3) Uani 1 1 d . . .
C4 C 0.4409(13) 0.5716(11) 0.2570(10) 0.055(3) Uani 1 1 d . . .
C5 C 0.6203(13) 0.4491(11) 0.2396(11) 0.058(3) Uani 1 1 d . . .
H5A H 0.6354 0.3527 0.1914 0.070 Uiso 1 1 calc R . .
C6 C 0.2292(13) 0.8575(10) 0.3562(10) 0.053(2) Uani 1 1 d . . .
C7 C 0.2743(12) 0.5365(11) 0.2080(10) 0.053(2) Uani 1 1 d . . .
N1 N 0.7743(10) 0.4604(9) 0.2878(8) 0.050(2) Uani 1 1 d . . .
O1 O 0.2525(9) 1.0097(8) 0.2806(7) 0.057(2) Uani 1 1 d . . .
O2 O 0.0657(8) 0.8021(8) 0.4515(7) 0.054(2) Uani 1 1 d . . .
O3 O 0.1918(9) 0.6594(8) 0.1244(8) 0.063(2) Uani 1 1 d . . .
O4 O 0.2305(9) 0.3847(8) 0.2622(8) 0.061(2) Uani 1 1 d . . .
O5 O 1.0943(9) 0.2523(9) 0.0359(7) 0.063(2) Uani 1 1 d . . .
H5B H 0.9900 0.2812 0.0104 0.094 Uiso 1 1 calc R . .
O6 O 0.8073(9) 0.0688(8) 0.3319(8) 0.059(2) Uani 1 1 d . . .
H6A H 0.8517 -0.0311 0.3725 0.089 Uiso 1 1 calc R . .
O7 O 0.6657(9) 0.0488(8) 0.0908(8) 0.064(2) 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
_geom_angle_publ_flag
O4 Co O5 95.2(3) 1_655 . ?
O4 Co O6 172.0(2) 1_655 . ?
O5 Co O6 90.6(3) . . ?
O4 Co N1 96.4(2) 1_655 . ?
O5 Co N1 93.1(2) . . ?
O6 Co N1 88.9(2) . . ?
O4 Co O1 87.0(2) 1_655 1_645 ?
O5 Co O1 86.6(2) . 1_645 ?
O6 Co O1 87.8(2) . 1_645 ?
N1 Co O1 176.7(2) . 1_645 ?
O4 Co O2 89.7(2) 1_655 2_666 ?
O5 Co O2 173.2(2) . 2_666 ?
O6 Co O2 84.2(2) . 2_666 ?
N1 Co O2 91.0(2) . 2_666 ?
O1 Co O2 88.9(2) 1_645 2_666 ?
N1 C1 C2 123.7(8) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.3(9) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 C6 121.9(7) . . ?
C2 C3 C6 119.0(7) . . ?
C3 C4 C5 117.0(8) . . ?
C3 C4 C7 124.1(7) . . ?
C5 C4 C7 118.9(7) . . ?
N1 C5 C4 124.3(8) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
O1 C6 O2 128.7(8) . . ?
O1 C6 C3 115.1(7) . . ?
O2 C6 C3 116.2(7) . . ?
O4 C7 O3 126.8(8) . . ?
O4 C7 C4 114.6(7) . . ?
O3 C7 C4 118.6(7) . . ?
C1 N1 C5 116.8(7) . . ?
C1 N1 Co 123.4(5) . . ?
C5 N1 Co 119.0(5) . . ?
C6 O1 Co 126.8(6) . 1_465 ?
C6 O2 Co 123.0(5) . 2_666 ?
C7 O4 Co 140.5(6) . 1_455 ?
Co O5 H5B 109.5 . . ?
Co O6 H6A 109.5 . . ?
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 O4 2.022(6) 1_655 ?
Co O5 2.083(6) . ?
Co O6 2.116(6) . ?
Co N1 2.118(6) . ?
Co O1 2.159(6) 1_645 ?
Co O2 2.204(6) 2_666 ?
C1 N1 1.332(11) . ?
C1 C2 1.346(13) . ?
C1 H1A 0.9300 . ?
C2 C3 1.402(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(12) . ?
C3 C6 1.535(12) . ?
C4 C5 1.385(12) . ?
C4 C7 1.509(12) . ?
C5 N1 1.345(11) . ?
C5 H5A 0.9300 . ?
C6 O1 1.237(10) . ?
C6 O2 1.268(10) . ?
C7 O4 1.239(10) . ?
C7 O3 1.240(10) . ?
O1 Co 2.159(6) 1_465 ?
O2 Co 2.204(6) 2_666 ?
O4 Co 2.022(6) 1_455 ?
O5 H5B 0.8200 . ?
O6 H6A 0.8200 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.0(14) . . . . ?
C1 C2 C3 C4 4.1(13) . . . . ?
C1 C2 C3 C6 177.4(8) . . . . ?
C2 C3 C4 C5 -4.4(12) . . . . ?
C6 C3 C4 C5 -177.5(8) . . . . ?
C2 C3 C4 C7 173.2(8) . . . . ?
C6 C3 C4 C7 0.1(13) . . . . ?
C3 C4 C5 N1 1.9(13) . . . . ?
C7 C4 C5 N1 -175.9(8) . . . . ?
C4 C3 C6 O1 -117.6(9) . . . . ?
C2 C3 C6 O1 69.3(10) . . . . ?
C4 C3 C6 O2 60.2(11) . . . . ?
C2 C3 C6 O2 -113.0(9) . . . . ?
C3 C4 C7 O4 -128.8(9) . . . . ?
C5 C4 C7 O4 48.8(11) . . . . ?
C3 C4 C7 O3 49.1(12) . . . . ?
C5 C4 C7 O3 -133.4(9) . . . . ?
C2 C1 N1 C5 -1.5(13) . . . . ?
C2 C1 N1 Co -171.0(7) . . . . ?
C4 C5 N1 C1 1.1(13) . . . . ?
C4 C5 N1 Co 171.0(7) . . . . ?
O4 Co N1 C1 -36.1(7) 1_655 . . . ?
O5 Co N1 C1 -131.6(7) . . . . ?
O6 Co N1 C1 137.9(7) . . . . ?
O1 Co N1 C1 142(4) 1_645 . . . ?
O2 Co N1 C1 53.7(7) 2_666 . . . ?
O4 Co N1 C5 154.7(6) 1_655 . . . ?
O5 Co N1 C5 59.2(7) . . . . ?
O6 Co N1 C5 -31.3(6) . . . . ?
O1 Co N1 C5 -27(4) 1_645 . . . ?
O2 Co N1 C5 -115.5(6) 2_666 . . . ?
O2 C6 O1 Co 0.0(12) . . . 1_465 ?
C3 C6 O1 Co 177.4(5) . . . 1_465 ?
O1 C6 O2 Co -101.1(9) . . . 2_666 ?
C3 C6 O2 Co 81.5(8) . . . 2_666 ?
O3 C7 O4 Co -8.3(15) . . . 1_455 ?
C4 C7 O4 Co 169.4(6) . . . 1_455 ?
