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#$Date: 2021-06-28 12:09:08 +0300 (Mon, 28 Jun 2021) $
#$Revision: 266730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563720.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_1563720
loop_
_publ_author_name
'Nettleman, Joseph H.'
'Supkowski, Ronald M.'
'LaDuca, Robert L.'
_publ_section_title
;
 Alkyl group dependence on structure and magnetic properties in layered
 cobalt coordination polymers containing substituted glutarate ligands and
 4,4′-bipyridine
;
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               303
_journal_paper_doi               10.1016/j.jssc.2009.11.015
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C16 H16 Co N2 O4'
_chemical_formula_weight         359.24
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.674(4)
_cell_angle_beta                 91.683(5)
_cell_angle_gamma                103.008(5)
_cell_formula_units_Z            2
_cell_length_a                   8.072(3)
_cell_length_b                   9.557(4)
_cell_length_c                   10.500(4)
_cell_measurement_temperature    173(2)
_cell_volume                     733.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0427
_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)+(0.0372P)²+0.5327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2393
_reflns_number_total             3260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-291.cif
_cod_data_source_block           p1b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563720
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
Co1 Co 0.15561(5) 0.98077(4) 0.14159(4) 0.01595(13) Uani 1 1 d . . .
O1 O 0.2487(3) 0.8512(2) 0.2724(2) 0.0296(5) Uani 1 1 d . . .
O2 O 0.4140(3) 1.0140(2) 0.1994(2) 0.0249(5) Uani 1 1 d . . .
O3 O 0.7756(3) 0.8650(2) -0.0469(2) 0.0285(5) Uani 1 1 d . . .
O4 O 0.9072(3) 0.8926(2) 0.1536(2) 0.0237(5) Uani 1 1 d . . .
N1 N 0.1538(3) 0.7840(3) -0.0418(2) 0.0189(5) Uani 1 1 d . . .
N2 N 0.1441(3) 0.1702(3) -0.6743(2) 0.0174(5) Uani 1 1 d . . .
C1 C 0.2624(4) 0.8006(3) -0.1318(3) 0.0210(7) Uani 1 1 d . . .
H1 H 0.3446 0.8967 -0.1091 0.025 Uiso 1 1 calc R . .
C2 C 0.2615(4) 0.6852(3) -0.2560(3) 0.0203(7) Uani 1 1 d . . .
H2 H 0.3412 0.7039 -0.3166 0.024 Uiso 1 1 calc R . .
C3 C 0.1453(4) 0.5417(3) -0.2938(3) 0.0168(6) Uani 1 1 d . . .
C4 C 0.0344(4) 0.5233(3) -0.1976(3) 0.0214(7) Uani 1 1 d . . .
H4 H -0.0466 0.4274 -0.2161 0.026 Uiso 1 1 calc R . .
C5 C 0.0434(4) 0.6450(3) -0.0759(3) 0.0206(7) Uani 1 1 d . . .
H5 H -0.0331 0.6295 -0.0123 0.025 Uiso 1 1 calc R . .
C6 C 0.2434(4) 0.3120(3) -0.6445(3) 0.0270(8) Uani 1 1 d . . .
H6 H 0.3165 0.3300 -0.7094 0.032 Uiso 1 1 calc R . .
C7 C 0.2454(4) 0.4343(4) -0.5244(3) 0.0285(8) Uani 1 1 d . . .
H7 H 0.3189 0.5331 -0.5085 0.034 Uiso 1 1 calc R . .
C8 C 0.1407(4) 0.4136(3) -0.4266(3) 0.0164(6) Uani 1 1 d . . .
C9 C 0.0348(4) 0.2662(3) -0.4587(3) 0.0212(7) Uani 1 1 d . . .
H9 H -0.0418 0.2455 -0.3969 0.025 Uiso 1 1 calc R . .
C10 C 0.0417(4) 0.1506(3) -0.5806(3) 0.0211(7) Uani 1 1 d . . .
H10 H -0.0309 0.0506 -0.5995 0.025 Uiso 1 1 calc R . .
C11 C 0.3958(4) 0.9220(3) 0.2628(3) 0.0200(7) Uani 1 1 d . . .
C12 C 0.5566(4) 0.9000(4) 0.3223(3) 0.0261(7) Uani 1 1 d . . .
H12A H 0.5407 0.8988 0.4151 0.031 Uiso 1 1 calc R . .
H12B H 0.6528 0.9896 0.3322 0.031 Uiso 1 1 calc R . .
C13 C 0.6052(4) 0.7516(4) 0.2361(3) 0.0240(7) Uani 1 1 d . . .
H13 H 0.7198 0.7554 0.2780 0.029 Uiso 1 1 calc R . .
C14 C 0.6221(4) 0.7376(3) 0.0873(3) 0.0238(7) Uani 1 1 d . . .
H14A H 0.6213 0.6293 0.0322 0.029 Uiso 1 1 calc R . .
H14B H 0.5197 0.7592 0.0515 0.029 Uiso 1 1 calc R . .
C15 C 0.7809(4) 0.8430(3) 0.0639(3) 0.0182(6) Uani 1 1 d . . .
C16 C 0.4792(5) 0.6096(4) 0.2416(4) 0.0375(9) Uani 1 1 d . . .
H16A H 0.4717 0.6202 0.3374 0.056 Uiso 1 1 calc R . .
H16B H 0.5188 0.5172 0.1930 0.056 Uiso 1 1 calc R . .
H16C H 0.3661 0.6000 0.1980 0.056 Uiso 1 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
O4 Co1 O3 121.15(9) 1_455 2_675
O4 Co1 O2 150.25(9) 1_455 .
O3 Co1 O2 88.16(9) 2_675 .
O4 Co1 N2 85.89(9) 1_455 1_566
O3 Co1 N2 88.78(9) 2_675 1_566
O2 Co1 N2 90.13(9) . 1_566
O4 Co1 N1 91.08(9) 1_455 .
O3 Co1 N1 93.28(9) 2_675 .
O2 Co1 N1 92.24(9) . .
N2 Co1 N1 176.91(9) 1_566 .
O4 Co1 O1 91.97(8) 1_455 .
O3 Co1 O1 146.72(9) 2_675 .
O2 Co1 O1 58.57(8) . .
N2 Co1 O1 90.67(9) 1_566 .
N1 Co1 O1 88.88(9) . .
C11 O1 Co1 84.44(18) . .
C11 O2 Co1 96.95(18) . .
C15 O3 Co1 146.2(2) . 2_675
C15 O4 Co1 129.54(19) . 1_655
C1 N1 C5 116.5(2) . .
C1 N1 Co1 119.29(19) . .
C5 N1 Co1 124.16(19) . .
C6 N2 C10 116.2(2) . .
C6 N2 Co1 121.90(19) . 1_544
C10 N2 Co1 121.83(19) . 1_544
N1 C1 C2 123.3(3) . .
C1 C2 C3 120.8(3) . .
C2 C3 C4 115.9(3) . .
C2 C3 C8 122.4(2) . .
C4 C3 C8 121.7(3) . .
C5 C4 C3 119.7(3) . .
N1 C5 C4 123.9(3) . .
N2 C6 C7 123.4(3) . .
C6 C7 C8 120.4(3) . .
C7 C8 C9 116.3(3) . .
C7 C8 C3 121.5(3) . .
C9 C8 C3 122.2(2) . .
C10 C9 C8 119.6(3) . .
N2 C10 C9 124.1(3) . .
O1 C11 O2 120.0(3) . .
O1 C11 C12 122.6(3) . .
O2 C11 C12 117.4(3) . .
C11 C12 C13 114.1(3) . .
C16 C13 C12 111.0(3) . .
C16 C13 C14 110.8(3) . .
C12 C13 C14 112.7(3) . .
C15 C14 C13 116.3(2) . .
O4 C15 O3 126.1(3) . .
O4 C15 C14 116.9(3) . .
O3 C15 C14 116.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.019(2) 1_455
Co1 O3 2.041(2) 2_675
Co1 O2 2.076(2) .
Co1 N2 2.154(2) 1_566
Co1 N1 2.161(2) .
Co1 O1 2.355(2) .
O1 C11 1.254(3) .
O2 C11 1.264(4) .
O3 C15 1.254(3) .
O4 C15 1.250(3) .
N1 C1 1.334(4) .
N1 C5 1.342(4) .
N2 C6 1.332(4) .
N2 C10 1.340(4) .
C1 C2 1.377(4) .
C2 C3 1.391(4) .
C3 C4 1.400(4) .
C3 C8 1.489(4) .
C4 C5 1.378(4) .
C6 C7 1.381(4) .
C7 C8 1.387(4) .
C8 C9 1.391(4) .
C9 C10 1.377(4) .
C11 C12 1.513(4) .
C12 C13 1.533(4) .
C13 C16 1.522(4) .
C13 C14 1.534(4) .
C14 C15 1.526(4) .
