#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:37:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179589 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/54/4505476.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_4505476
loop_
_publ_author_name
'Chen, Zhi'
'Gao, Dong-Liang'
'Diao, Chun-Hua'
'Liu, Yue'
'Ren, Jia'
'Chen, Ji'
'Zhao, Bin'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Syntheses, Structures Tuned by 4,4′-Bipyridine and Magnetic
 Properties of a Series of Transition Metal Compounds
 Containingo-Carboxylphenoxyacetate Acid
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1201
_journal_paper_doi               10.1021/cg201197k
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C14 H14 Co N O7'
_chemical_formula_weight         367.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.106(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.703(4)
_cell_length_b                   5.1857(7)
_cell_length_c                   19.504(3)
_cell_measurement_reflns_used    16147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      3.01
_cell_volume                     2838.7(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17481
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.7885
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0051(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0187P)²+5.8310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                2963
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201197k_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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      C2/c
_cod_database_code               4505476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.107689(10) 0.04693(6) 0.299943(15) 0.01830(12) Uani 1 1 d .
C1 C 0.14896(7) 0.3028(4) 0.46203(12) 0.0184(4) Uani 1 1 d .
C2 C 0.17523(8) 0.2800(5) 0.53606(13) 0.0253(5) Uani 1 1 d .
H2 H 0.1977 0.1492 0.5516 0.030 Uiso 1 1 calc R
C3 C 0.16796(9) 0.4513(5) 0.58629(13) 0.0306(6) Uani 1 1 d .
H3 H 0.1855 0.4342 0.6352 0.037 Uiso 1 1 calc R
C4 C 0.13457(9) 0.6479(5) 0.56353(14) 0.0316(6) Uani 1 1 d .
H4 H 0.1293 0.7610 0.5971 0.038 Uiso 1 1 calc R
C5 C 0.10918(8) 0.6736(5) 0.49014(13) 0.0252(5) Uani 1 1 d .
H5 H 0.0875 0.8081 0.4752 0.030 Uiso 1 1 calc R
C6 C 0.11519(7) 0.5030(4) 0.43768(12) 0.0180(4) Uani 1 1 d .
C7 C 0.08577(7) 0.5554(4) 0.35904(12) 0.0183(4) Uani 1 1 d .
C8 C 0.19819(8) -0.0266(5) 0.43399(13) 0.0263(5) Uani 1 1 d .
H8A H 0.1986 -0.1235 0.4767 0.032 Uiso 1 1 calc R
H8B H 0.2266 0.0801 0.4466 0.032 Uiso 1 1 calc R
C9 C 0.19833(8) -0.2130(4) 0.37332(13) 0.0220(5) Uani 1 1 d .
C10 C 0.07212(13) -0.1724(6) 0.14647(15) 0.0533(9) Uani 1 1 d .
H10 H 0.0957 -0.2950 0.1662 0.064 Uiso 1 1 calc R
C11 C 0.04864(13) -0.1774(6) 0.07221(15) 0.0534(10) Uani 1 1 d .
H11 H 0.0571 -0.2998 0.0437 0.064 Uiso 1 1 calc R
C12 C 0.01283(8) -0.0023(4) 0.04015(11) 0.0211(5) Uani 1 1 d .
C13 C 0.00279(10) 0.1691(7) 0.08673(15) 0.0507(9) Uani 1 1 d .
H13 H -0.0212 0.2905 0.0687 0.061 Uiso 1 1 calc R
C14 C 0.02818(10) 0.1633(7) 0.16070(15) 0.0505(9) Uani 1 1 d .
H14 H 0.0203 0.2827 0.1905 0.061 Uiso 1 1 calc R
N1 N 0.06288(7) -0.0026(4) 0.19095(10) 0.0227(4) Uani 1 1 d .
O1 O 0.07170(6) 0.7851(3) 0.34386(9) 0.0258(4) Uani 1 1 d .
O2 O 0.07508(6) 0.3748(3) 0.31312(9) 0.0268(4) Uani 1 1 d .
O3 O 0.15628(5) 0.1353(3) 0.41092(8) 0.0223(4) Uani 1 1 d .
O4 O 0.16302(5) -0.2148(3) 0.31429(9) 0.0245(4) Uani 1 1 d .
O5 O 0.23375(6) -0.3574(4) 0.38785(10) 0.0369(5) Uani 1 1 d .
O6 O 0.14998(7) 0.2915(4) 0.25262(11) 0.0306(4) Uani 1 1 d .
H6A H 0.1567(12) 0.439(7) 0.2710(19) 0.057(11) Uiso 1 1 d .
H6B H 0.1704(12) 0.226(7) 0.2472(18) 0.044(11) Uiso 1 1 d .
O7 O 0.27060(8) 0.5689(5) 0.27764(14) 0.0448(5) Uani 1 1 d .
H7B H 0.2630(14) 0.431(8) 0.263(2) 0.068(14) Uiso 1 1 d .
H7A H 0.2614(12) 0.582(7) 0.3127(19) 0.051(10) Uiso 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
O2 Co1 O1 99.51(7) . 1_545
O2 Co1 O4 157.81(7) . .
O1 Co1 O4 90.49(6) 1_545 .
O2 Co1 N1 93.43(7) . .
O1 Co1 N1 95.46(7) 1_545 .
O4 Co1 N1 105.36(7) . .
O2 Co1 O6 86.05(8) . .
O1 Co1 O6 174.41(7) 1_545 .
O4 Co1 O6 84.11(8) . .
N1 Co1 O6 84.61(7) . .
O2 Co1 O3 83.56(6) . .
O1 Co1 O3 89.48(7) 1_545 .
O4 Co1 O3 76.73(6) . .
N1 Co1 O3 174.59(7) . .
O6 Co1 O3 90.68(7) . .
O3 C1 C2 121.27(19) . .
O3 C1 C6 118.55(19) . .
C2 C1 C6 120.2(2) . .
C3 C2 C1 120.6(2) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 120.2(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 119.3(2) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 122.2(2) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 117.5(2) . .
C5 C6 C7 116.95(19) . .
C1 C6 C7 125.48(19) . .
O2 C7 O1 123.0(2) . .
O2 C7 C6 120.75(19) . .
O1 C7 C6 116.17(19) . .
O3 C8 C9 110.28(18) . .
O3 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
O3 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
O5 C9 O4 125.7(2) . .
O5 C9 C8 114.8(2) . .
O4 C9 C8 119.47(19) . .
N1 C10 C11 123.7(3) . .
N1 C10 H10 118.2 . .
C11 C10 H10 118.2 . .
C12 C11 C10 120.6(2) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C13 C12 C11 115.3(2) . .
C13 C12 C12 122.3(3) . 5
C11 C12 C12 122.3(3) . 5
C12 C13 C14 120.7(3) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
N1 C14 C13 123.7(3) . .
N1 C14 H14 118.2 . .
C13 C14 H14 118.2 . .
C14 N1 C10 116.0(2) . .
C14 N1 Co1 120.61(17) . .
C10 N1 Co1 122.63(17) . .
C7 O1 Co1 122.45(14) . 1_565
C7 O2 Co1 134.16(15) . .
C1 O3 C8 117.39(17) . .
C1 O3 Co1 128.50(13) . .
C8 O3 Co1 113.71(13) . .
C9 O4 Co1 119.74(14) . .
Co1 O6 H6A 116(2) . .
Co1 O6 H6B 114(3) . .
H6A O6 H6B 113(3) . .
H7B O7 H7A 105(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0147(16) .
Co1 O1 2.0784(16) 1_545
Co1 O4 2.0785(15) .
Co1 N1 2.1224(19) .
Co1 O6 2.1903(19) .
Co1 O3 2.2211(15) .
C1 O3 1.392(3) .
C1 C2 1.404(3) .
C1 C6 1.413(3) .
C2 C3 1.391(3) .
C2 H2 0.9300 .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C5 1.389(3) .
C4 H4 0.9300 .
C5 C6 1.407(3) .
C5 H5 0.9300 .
C6 C7 1.521(3) .
C7 O2 1.262(3) .
C7 O1 1.265(3) .
C8 O3 1.446(3) .
C8 C9 1.529(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O5 1.246(3) .
C9 O4 1.279(3) .
C10 N1 1.326(3) .
C10 C11 1.387(4) .
C10 H10 0.9300 .
C11 C12 1.383(4) .
C11 H11 0.9300 .
C12 C13 1.372(4) .
C12 C12 1.501(4) 5
C13 C14 1.392(4) .
C13 H13 0.9300 .
C14 N1 1.324(3) .
C14 H14 0.9300 .
O1 Co1 2.0784(16) 1_565
O6 H6A 0.84(4) .
O6 H6B 0.73(3) .
O7 H7B 0.78(4) .
O7 H7A 0.82(3) .
