#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017237
loop_
_publ_author_name
'Lennartson, Anders'
'Håkansson, Mikael'
_publ_section_title
;catena-Poly[[bis(acetylacetonato-κ²O,O')cobalt(II)]-μ-1,3-di-4-pyridylpropane-κ²N:N']:
 a one-dimensional coordination polymer capable of forming clathrates with
 prochiral aldehydes
;
_journal_coeditor_code           GA3125
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m325
_journal_page_last               m327
_journal_paper_doi               10.1107/S0108270109027589
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C5 H7 O2)2 (C13 H14 N2)]'
_chemical_formula_moiety         'C23 H28 Co N2 O4'
_chemical_formula_sum            'C23 H28 Co N2 O4'
_chemical_formula_weight         455.40
_chemical_name_systematic
;
catena-Poly[[bis(acetylacetonato-κ²O,O')cobalt(II)]-
μ-1,3-di-4-pyridylpropane-κ²N:N']
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.397(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.902(4)
_cell_length_b                   8.969(2)
_cell_length_c                   18.434(5)
_cell_measurement_reflns_used    6897
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.72
_cell_volume                     2278.0(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLUTON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 105
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS IIC image-plate'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6897
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0932P)²+0.5514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                1786
_reflns_number_total             1970
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ga3125.cif
_cod_data_source_block           I
_cod_original_cell_volume        2277.9(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017237
_cod_database_fobs_code          2017237
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 1.0000 0.5000 0.5000 0.0542(2) Uani d S 1 . .
O O1 1.05915(11) 0.57279(16) 0.42244(9) 0.0602(4) Uani d . 1 . .
O O2 1.03432(11) 0.70182(16) 0.55771(9) 0.0602(4) Uani d . 1 . .
N N1 0.85669(12) 0.5909(2) 0.42004(11) 0.0605(5) Uani d . 1 . .
C C1 1.1338(2) 0.7269(3) 0.35847(15) 0.0767(7) Uani d . 1 . .
H H1A 1.1639 0.6386 0.3488 0.115 Uiso calc R 1 . .
H H1B 1.1800 0.8070 0.3731 0.115 Uiso calc R 1 . .
H H1C 1.0795 0.7536 0.3118 0.115 Uiso calc R 1 . .
C C2 1.09900(13) 0.6977(2) 0.42406(12) 0.0522(5) Uani d . 1 . .
C C3 1.11304(16) 0.8071(2) 0.48057(13) 0.0602(5) Uani d . 1 . .
H H3 1.1475 0.8911 0.4766 0.072 Uiso calc R 1 . .
C C4 1.08130(13) 0.8051(2) 0.54260(12) 0.0508(5) Uani d . 1 . .
C C5 1.1025(2) 0.9398(3) 0.59583(15) 0.0698(6) Uani d . 1 . .
H H5A 1.0425 0.9817 0.5944 0.105 Uiso calc R 1 . .
H H5B 1.1368 1.0128 0.5783 0.105 Uiso calc R 1 . .
H H5C 1.1414 0.9103 0.6485 0.105 Uiso calc R 1 . .
C C6 0.84230(17) 0.6495(3) 0.34991(13) 0.0697(6) Uani d . 1 . .
H H6 0.8919 0.6417 0.3312 0.084 Uiso calc R 1 . .
C C7 0.75795(17) 0.7208(3) 0.30386(14) 0.0711(6) Uani d . 1 . .
H H7 0.7522 0.7604 0.2557 0.085 Uiso calc R 1 . .
C C8 0.68168(15) 0.7340(2) 0.32870(13) 0.0584(5) Uani d . 1 . .
C C9 0.69650(17) 0.6708(3) 0.40065(16) 0.0724(6) Uani d . 1 . .
H H9 0.6473 0.6743 0.4200 0.087 Uiso calc R 1 . .
C C10 0.78293(17) 0.6030(3) 0.44390(16) 0.0725(6) Uani d . 1 . .
H H10 0.7905 0.5633 0.4925 0.087 Uiso calc R 1 . .
C C11 0.59061(17) 0.8163(3) 0.28293(15) 0.0672(6) Uani d . 1 . .
H H11A 0.5996 0.8671 0.2397 0.081 Uiso calc R 1 . .
H H11B 0.5803 0.8920 0.3165 0.081 Uiso calc R 1 . .
C C12 0.5000 0.7208(3) 0.2500 0.0590(7) Uani d S 1 . .
H H12 0.4958 0.6573 0.2912 0.071 Uiso calc PR 1 . .
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'
Co Co 0.3494 0.9721 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C2 C3 . . 125.45(18) ?
O1 C2 C1 . . 115.92(19) ?
C3 C2 C1 . . 118.63(19) ?
C2 C3 C4 . . 127.28(18) ?
C2 C3 H3 . . 116.4 ?
C4 C3 H3 . . 116.4 ?
O2 C4 C3 . . 125.70(19) ?
O2 C4 C5 . . 116.23(19) ?
C3 C4 C5 . . 118.06(18) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C6 C7 . . 123.5(2) ?
N1 C6 H6 . . 118.2 ?
C7 C6 H6 . . 118.2 ?
C6 C7 C8 . . 120.5(2) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C9 C8 C7 . . 115.6(2) ?
C9 C8 C11 . . 121.6(2) ?
C7 C8 C11 . . 122.7(2) ?
C10 C9 C8 . . 120.8(2) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
N1 C10 C9 . . 123.6(2) ?
N1 C10 H10 . . 118.2 ?
C9 C10 H10 . . 118.2 ?
C8 C11 C12 . . 115.22(19) ?
C8 C11 H11A . . 108.5 ?
C12 C11 H11A . . 108.5 ?
C8 C11 H11B . . 108.5 ?
C12 C11 H11B . . 108.5 ?
H11A C11 H11B . . 107.5 ?
C11 C12 C11 . 2_655 111.3(3) ?
C11 C12 H12 . . 109.4 ?
O1 Co1 O1 . 5_766 180.0 ?
O1 Co1 O2 . 5_766 90.44(6) y
O1 Co1 O2 . . 89.56(6) y
O2 Co1 O2 5_766 . 180.00(4) ?
O1 Co1 N1 . 5_766 91.11(7) y
O2 Co1 N1 . 5_766 89.60(6) y
O1 Co1 N1 . . 88.89(7) y
O2 Co1 N1 . . 90.40(6) y
N1 Co1 N1 5_766 . 180.0 ?
C6 N1 C10 . . 116.0(2) ?
C6 N1 Co1 . . 122.87(15) ?
C10 N1 Co1 . . 120.80(16) ?
C2 O1 Co1 . . 126.08(13) ?
C4 O2 Co1 . . 125.67(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.509(3) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 O1 . 1.263(2) ?
C2 C3 . 1.388(3) ?
C3 C4 . 1.394(3) ?
C3 H3 . 0.9300 ?
C4 O2 . 1.255(2) ?
C4 C5 . 1.511(3) ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C6 N1 . 1.335(3) ?
C6 C7 . 1.377(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.383(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.380(3) ?
C8 C11 . 1.492(3) ?
C9 C10 . 1.372(3) ?
C9 H9 . 0.9300 ?
C10 N1 . 1.335(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.517(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12 . 0.9700 ?
Co1 O1 . 2.0512(15) y
Co1 O2 . 2.0629(14) y
Co1 N1 . 2.2357(19) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C11 H11B O1 3_545 3_545 . 0.97 2.64 3.612(3) 172.8
