#------------------------------------------------------------------------------
#$Date: 2021-06-28 12:09:08 +0300 (Mon, 28 Jun 2021) $
#$Revision: 266730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563723.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_1563723
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            'C19 H20 Co N2 O4'
_chemical_formula_weight         399.30
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-05-28 # Formatted by publCIF
;
_cell_angle_alpha                61.930(2)
_cell_angle_beta                 74.132(2)
_cell_angle_gamma                84.151(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2186(17)
_cell_length_b                   10.987(2)
_cell_length_c                   11.121(2)
_cell_measurement_temperature    173(2)
_cell_volume                     851.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0344
_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)+(0.0192P)²+1.4234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3598
_reflns_number_total             4020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-291.cif
_cod_data_source_block           p1b2
_cod_original_cell_volume        851.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563723
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 1.13629(3) 0.65247(3) 0.00237(3) 0.01403(8) Uani 1 1 d . . .
O1 O 0.88007(18) 0.65832(14) 0.07465(15) 0.0188(3) Uani 1 1 d . . .
O2 O 0.8153(2) 0.44852(15) 0.11443(15) 0.0218(3) Uani 1 1 d . . .
O3 O 0.39952(18) 0.69093(15) -0.02768(16) 0.0223(3) Uani 1 1 d . . .
O4 O 0.20959(18) 0.77599(15) 0.09110(16) 0.0216(3) Uani 1 1 d . . .
N1 N 1.1484(2) 0.47159(17) 0.19416(17) 0.0173(3) Uani 1 1 d . . .
N2 N 1.1252(2) -0.16098(17) 0.81743(17) 0.0170(3) Uani 1 1 d . . .
C1 C 1.0496(3) 0.4544(2) 0.3192(2) 0.0187(4) Uani 1 1 d . . .
H1 H 0.9796 0.5278 0.3221 0.022 Uiso 1 1 calc R . .
C2 C 1.0443(3) 0.3353(2) 0.4442(2) 0.0191(4) Uani 1 1 d . . .
H2 H 0.9735 0.3289 0.5304 0.023 Uiso 1 1 calc R . .
C3 C 1.1435(2) 0.22473(19) 0.4432(2) 0.0166(4) Uani 1 1 d . . .
C4 C 1.2507(3) 0.3688(2) 0.1939(2) 0.0211(4) Uani 1 1 d . . .
H4 H 1.3264 0.3808 0.1072 0.025 Uiso 1 1 calc R . .
C5 C 1.2512(3) 0.2459(2) 0.3140(2) 0.0220(4) Uani 1 1 d . . .
H5 H 1.3256 0.1757 0.3083 0.026 Uiso 1 1 calc R . .
C6 C 1.1330(2) 0.0913(2) 0.5732(2) 0.0165(4) Uani 1 1 d . . .
C7 C 1.0449(3) 0.0747(2) 0.7065(2) 0.0186(4) Uani 1 1 d . . .
H7 H 0.9860 0.1496 0.7170 0.022 Uiso 1 1 calc R . .
C8 C 1.2148(3) -0.0240(2) 0.5673(2) 0.0259(5) Uani 1 1 d . . .
H8 H 1.2749 -0.0189 0.4788 0.031 Uiso 1 1 calc R . .
C9 C 1.0440(3) -0.0516(2) 0.8237(2) 0.0187(4) Uani 1 1 d . . .
H9 H 0.9821 -0.0610 0.9135 0.022 Uiso 1 1 calc R . .
C10 C 1.2087(3) -0.1457(2) 0.6896(2) 0.0261(5) Uani 1 1 d . . .
H10 H 1.2666 -0.2223 0.6826 0.031 Uiso 1 1 calc R . .
C11 C 0.7797(2) 0.5571(2) 0.1262(2) 0.0158(4) Uani 1 1 d . . .
C12 C 0.6047(2) 0.5567(2) 0.2183(2) 0.0180(4) Uani 1 1 d . . .
H12A H 0.6024 0.4862 0.3160 0.022 Uiso 1 1 calc R . .
H12B H 0.5228 0.5247 0.1876 0.022 Uiso 1 1 calc R . .
C13 C 0.5381(2) 0.6894(2) 0.2241(2) 0.0183(4) Uani 1 1 d . . .
C14 C 0.5022(3) 0.7982(2) 0.0828(2) 0.0215(4) Uani 1 1 d . . .
H14A H 0.4708 0.8851 0.0883 0.026 Uiso 1 1 calc R . .
H14B H 0.6073 0.8172 0.0063 0.026 Uiso 1 1 calc R . .
C15 C 0.6560(3) 0.7557(3) 0.2658(3) 0.0273(5) Uani 1 1 d . . .
H15A H 0.7170 0.6838 0.3311 0.033 Uiso 1 1 calc R . .
H15B H 0.7402 0.8199 0.1811 0.033 Uiso 1 1 calc R . .
C16 C 0.5396(3) 0.8341(3) 0.3385(4) 0.0458(8) Uani 1 1 d . . .
H16A H 0.5705 0.8165 0.4252 0.055 Uiso 1 1 calc R . .
H16B H 0.5499 0.9347 0.2745 0.055 Uiso 1 1 calc R . .
C17 C 0.3585(3) 0.7809(3) 0.3748(3) 0.0365(6) Uani 1 1 d . . .
H17A H 0.3008 0.7532 0.4750 0.044 Uiso 1 1 calc R . .
H17B H 0.2922 0.8527 0.3148 0.044 Uiso 1 1 calc R . .
C18 C 0.3777(3) 0.6566(2) 0.3462(2) 0.0238(4) Uani 1 1 d . . .
H18A H 0.2777 0.6443 0.3191 0.029 Uiso 1 1 calc R . .
H18B H 0.3908 0.5713 0.4308 0.029 Uiso 1 1 calc R . .
C19 C 0.3626(3) 0.7540(2) 0.0453(2) 0.0183(4) 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
O2 Co1 O1 108.92(6) 2_765 .
O2 Co1 N2 88.88(6) 2_765 1_564
O1 Co1 N2 88.59(6) . 1_564
O2 Co1 N1 94.25(6) 2_765 .
O1 Co1 N1 91.16(6) . .
N2 Co1 N1 176.77(7) 1_564 .
O2 Co1 O3 93.84(6) 2_765 1_655
O1 Co1 O3 157.24(6) . 1_655
N2 Co1 O3 91.69(6) 1_564 1_655
N1 Co1 O3 87.29(6) . 1_655
O2 Co1 O4 153.73(6) 2_765 1_655
O1 Co1 O4 97.19(6) . 1_655
N2 Co1 O4 88.96(6) 1_564 1_655
N1 Co1 O4 87.88(6) . 1_655
O3 Co1 O4 60.07(5) 1_655 1_655
O2 Co1 C19 123.80(7) 2_765 1_655
O1 Co1 C19 127.28(6) . 1_655
N2 Co1 C19 91.75(6) 1_564 1_655
N1 Co1 C19 85.84(6) . 1_655
O3 Co1 C19 29.96(6) 1_655 1_655
O4 Co1 C19 30.16(6) 1_655 1_655
C11 O1 Co1 124.29(13) . .
C11 O2 Co1 150.64(13) . 2_765
C19 O3 Co1 91.36(12) . 1_455
C19 O4 Co1 88.03(12) . 1_455
C4 N1 C1 117.02(17) . .
C4 N1 Co1 121.51(13) . .
C1 N1 Co1 121.44(13) . .
C9 N2 C10 116.91(17) . .
C9 N2 Co1 122.02(13) . 1_546
C10 N2 Co1 120.96(14) . 1_546
N1 C1 C2 123.42(18) . .
C1 C2 C3 119.71(18) . .
C5 C3 C2 116.39(18) . .
C5 C3 C6 122.02(18) . .
C2 C3 C6 121.59(18) . .
N1 C4 C5 122.97(19) . .
C4 C5 C3 120.32(19) . .
C7 C6 C8 116.49(18) . .
C7 C6 C3 122.58(18) . .
C8 C6 C3 120.92(18) . .
C9 C7 C6 119.51(18) . .
C10 C8 C6 120.12(19) . .
N2 C9 C7 123.68(18) . .
N2 C10 C8 123.3(2) . .
O1 C11 O2 124.74(19) . .
O1 C11 C12 119.81(17) . .
O2 C11 C12 115.32(17) . .
C11 C12 C13 119.91(16) . .
C12 C13 C18 109.93(17) . .
C12 C13 C15 113.72(17) . .
C18 C13 C15 101.24(17) . .
C12 C13 C14 111.86(17) . .
C18 C13 C14 110.63(17) . .
C15 C13 C14 108.99(17) . .
C19 C14 C13 113.61(16) . .
C16 C15 C13 105.74(18) . .
C17 C16 C15 106.71(19) . .
C18 C17 C16 105.08(19) . .
C17 C18 C13 105.20(18) . .
O3 C19 O4 120.31(19) . .
O3 C19 C14 119.34(18) . .
O4 C19 C14 120.30(19) . .
O3 C19 Co1 58.68(11) . 1_455
O4 C19 Co1 61.80(11) . 1_455
C14 C19 Co1 173.41(14) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0150(15) 2_765
Co1 O1 2.0445(15) .
Co1 N2 2.1299(16) 1_564
Co1 N1 2.1435(17) .
Co1 O3 2.1514(16) 1_655
Co1 O4 2.2203(15) 1_655
Co1 C19 2.518(2) 1_655
O1 C11 1.255(2) .
O2 C11 1.257(2) .
O2 Co1 2.0150(15) 2_765
O3 C19 1.258(3) .
O3 Co1 2.1514(16) 1_455
O4 C19 1.266(2) .
O4 Co1 2.2203(15) 1_455
N1 C4 1.338(3) .
N1 C1 1.339(3) .
N2 C9 1.335(3) .
N2 C10 1.336(3) .
N2 Co1 2.1299(16) 1_546
C1 C2 1.383(3) .
C2 C3 1.395(3) .
C3 C5 1.390(3) .
C3 C6 1.487(3) .
C4 C5 1.383(3) .
C6 C7 1.393(3) .
C6 C8 1.394(3) .
C7 C9 1.385(3) .
C8 C10 1.380(3) .
C11 C12 1.519(3) .
C12 C13 1.528(3) .
C13 C18 1.539(3) .
C13 C15 1.547(3) .
C13 C14 1.549(3) .
C14 C19 1.514(3) .
C15 C16 1.542(3) .
C16 C17 1.532(3) .
C17 C18 1.526(3) .
C19 Co1 2.518(2) 1_455
