#------------------------------------------------------------------------------
#$Date: 2021-06-28 12:09:08 +0300 (Mon, 28 Jun 2021) $
#$Revision: 266730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563724.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_1563724
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            'C15 H14 Co N2 O4'
_chemical_formula_weight         345.21
_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
_cell_angle_alpha                94.527(1)
_cell_angle_beta                 105.030(1)
_cell_angle_gamma                103.127(1)
_cell_formula_units_Z            2
_cell_length_a                   8.7387(7)
_cell_length_b                   8.7711(7)
_cell_length_c                   9.9516(8)
_cell_measurement_reflns_used    8893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.41
_cell_volume                     709.68(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10519
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.8165
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0195
_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)+(0.0247P)²+0.3291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                2505
_reflns_number_total             2604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-291.cif
_cod_data_source_block           p1b3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563724
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 -0.01821(2) 0.65929(2) 0.150033(18) 0.01429(7) Uani 1 1 d . . .
O1 O 0.15434(12) 0.72307(13) 0.04931(10) 0.0216(2) Uani 1 1 d . . .
O2 O 0.10970(13) 0.57562(11) -0.15694(10) 0.0210(2) Uani 1 1 d . . .
O3 O 0.17994(13) 1.28189(12) -0.26982(11) 0.0220(2) Uani 1 1 d . . .
O4 O 0.00085(12) 1.09312(12) -0.22119(11) 0.0210(2) Uani 1 1 d . . .
N1 N 0.17793(14) 0.65824(14) 0.33128(12) 0.0166(2) Uani 1 1 d . . .
N2 N 0.79426(14) 0.66491(14) 0.96252(12) 0.0171(2) Uani 1 1 d . . .
C1 C 0.16116(18) 0.54824(17) 0.41576(15) 0.0192(3) Uani 1 1 d . . .
H1 H 0.0610 0.4682 0.3913 0.023 Uiso 1 1 calc R . .
C2 C 0.28043(18) 0.54394(17) 0.53615(15) 0.0191(3) Uani 1 1 d . . .
H2 H 0.2615 0.4622 0.5917 0.023 Uiso 1 1 calc R . .
C3 C 0.42845(17) 0.65943(16) 0.57611(14) 0.0154(3) Uani 1 1 d . . .
C4 C 0.44775(19) 0.77229(19) 0.48659(16) 0.0243(3) Uani 1 1 d . . .
H4 H 0.5475 0.8525 0.5075 0.029 Uiso 1 1 calc R . .
C5 C 0.32214(19) 0.76758(19) 0.36760(16) 0.0251(3) Uani 1 1 d . . .
H5 H 0.3387 0.8459 0.3084 0.030 Uiso 1 1 calc R . .
C6 C 0.65466(18) 0.54963(18) 0.91580(16) 0.0202(3) Uani 1 1 d . . .
H6 H 0.6374 0.4670 0.9707 0.024 Uiso 1 1 calc R . .
C7 C 0.53498(18) 0.54384(18) 0.79315(16) 0.0202(3) Uani 1 1 d . . .
H7 H 0.4385 0.4590 0.7655 0.024 Uiso 1 1 calc R . .
C8 C 0.55558(17) 0.66305(16) 0.70923(15) 0.0156(3) Uani 1 1 d . . .
C9 C 0.69963(18) 0.78477(17) 0.75896(15) 0.0190(3) Uani 1 1 d . . .
H9 H 0.7195 0.8699 0.7071 0.023 Uiso 1 1 calc R . .
C10 C 0.81291(18) 0.78114(17) 0.88345(15) 0.0187(3) Uani 1 1 d . . .
H10 H 0.9096 0.8656 0.9151 0.022 Uiso 1 1 calc R . .
C11 C 0.15867(16) 0.70523(17) -0.07624(15) 0.0170(3) Uani 1 1 d . . .
C12 C 0.23144(19) 0.85117(17) -0.13358(16) 0.0218(3) Uani 1 1 d . . .
H12A H 0.3487 0.8577 -0.1228 0.026 Uiso 1 1 calc R . .
H12B H 0.2255 0.9462 -0.0765 0.026 Uiso 1 1 calc R . .
C13 C 0.14612(19) 0.85334(17) -0.28781(16) 0.0211(3) Uani 1 1 d . . .
H13A H 0.1758 0.7757 -0.3475 0.025 Uiso 1 1 calc R . .
H13B H 0.0259 0.8205 -0.3039 0.025 Uiso 1 1 calc R . .
C14 C 0.1925(2) 1.01616(18) -0.33176(16) 0.0230(3) Uani 1 1 d . . .
H14A H 0.3134 1.0559 -0.3016 0.028 Uiso 1 1 calc R . .
H14B H 0.1555 1.0055 -0.4357 0.028 Uiso 1 1 calc R . .
C15 C 0.11961(17) 1.13700(17) -0.27080(14) 0.0172(3) 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
O1 Co1 O2 119.24(4) . 2_565
O1 Co1 N1 87.13(4) . .
O2 Co1 N1 87.26(4) 2_565 .
O1 Co1 N2 89.89(4) . 1_454
O2 Co1 N2 94.41(4) 2_565 1_454
N1 Co1 N2 177.01(4) . 1_454
O1 Co1 O4 91.63(4) . 2_575
O2 Co1 O4 148.82(4) 2_565 2_575
N1 Co1 O4 90.27(4) . 2_575
N2 Co1 O4 89.58(4) 1_454 2_575
O1 Co1 O3 151.32(4) . 2_575
O2 Co1 O3 89.43(4) 2_565 2_575
N1 Co1 O3 95.16(4) . 2_575
N2 Co1 O3 87.34(4) 1_454 2_575
O4 Co1 O3 59.83(4) 2_575 2_575
C11 O1 Co1 135.47(9) . .
C11 O2 Co1 138.96(10) . 2_565
C15 O3 Co1 89.77(9) . 2_575
C15 O4 Co1 89.78(8) . 2_575
C1 N1 C5 116.33(12) . .
C1 N1 Co1 121.14(9) . .
C5 N1 Co1 122.52(10) . .
C6 N2 C10 116.33(12) . .
C6 N2 Co1 121.75(9) . 1_656
C10 N2 Co1 121.88(10) . 1_656
N1 C1 C2 123.99(13) . .
C1 C2 C3 119.85(13) . .
C2 C3 C4 116.31(13) . .
C2 C3 C8 121.08(13) . .
C4 C3 C8 122.60(13) . .
C5 C4 C3 120.09(14) . .
N1 C5 C4 123.40(14) . .
N2 C6 C7 123.93(13) . .
C6 C7 C8 119.85(13) . .
C9 C8 C7 116.33(13) . .
C9 C8 C3 122.73(13) . .
C7 C8 C3 120.94(13) . .
C10 C9 C8 119.88(13) . .
N2 C10 C9 123.67(13) . .
O2 C11 O1 125.02(13) . .
O2 C11 C12 117.55(13) . .
O1 C11 C12 117.41(13) . .
C11 C12 C13 113.91(12) . .
C14 C13 C12 112.41(13) . .
C15 C14 C13 113.74(12) . .
O4 C15 O3 120.34(13) . .
O4 C15 C14 120.49(13) . .
O3 C15 C14 119.17(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0201(10) .
Co1 O2 2.0474(10) 2_565
Co1 N1 2.1442(12) .
Co1 N2 2.1529(12) 1_454
Co1 O4 2.1891(10) 2_575
Co1 O3 2.1892(11) 2_575
O1 C11 1.2583(18) .
O2 C11 1.2558(18) .
O2 Co1 2.0474(10) 2_565
O3 C15 1.2587(18) .
O3 Co1 2.1892(11) 2_575
O4 C15 1.2582(18) .
O4 Co1 2.1891(10) 2_575
N1 C1 1.3367(19) .
N1 C5 1.341(2) .
N2 C6 1.3410(19) .
N2 C10 1.3427(19) .
N2 Co1 2.1529(12) 1_656
C1 C2 1.379(2) .
C2 C3 1.390(2) .
C3 C4 1.394(2) .
C3 C8 1.485(2) .
C4 C5 1.381(2) .
C6 C7 1.375(2) .
C7 C8 1.398(2) .
C8 C9 1.397(2) .
C9 C10 1.378(2) .
C11 C12 1.5174(19) .
C12 C13 1.526(2) .
C13 C14 1.524(2) .
C14 C15 1.518(2) .
