#------------------------------------------------------------------------------
#$Date: 2016-01-31 04:42:44 +0200 (Sun, 31 Jan 2016) $
#$Revision: 175336 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/04/2020410.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_2020410
loop_
_publ_author_name
'Zhong, Di-Chang'
'Wen, Ya-Qiong'
'Deng, Ji-Hua'
'Jian, Tao-Hua'
'Wang, Ke-Jun'
_publ_section_title
;
 Two cobalt(II) supramolecular isomers based on
 N,N'-bis(pyridin-3-yl)oxalamide induced by the molecular
 orientation of lattice DMF molecules
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              170
_journal_page_last               173
_journal_paper_doi               10.1107/S205322961600156X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co Cl2 (C12 H10 N4 O2)2], 2C3 H7 N O'
_chemical_formula_moiety         'C30 H34 Cl2 Co N10 O6'
_chemical_formula_sum            'C30 H34 Cl2 Co N10 O6'
_chemical_formula_weight         760.50
_chemical_name_systematic
;catena-Poly[[[dichloridocobalt(II)]-bis[μ-N,N'-bis(pyridin-3-yl)oxalamide-κ²N:N']] dimethylformamide
disolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                82.304(3)
_cell_angle_beta                 84.182(2)
_cell_angle_gamma                78.163(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5194(3)
_cell_length_b                   10.0059(3)
_cell_length_c                   10.2685(3)
_cell_measurement_reflns_used    1206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.01
_cell_volume                     846.53(5)
_computing_cell_refinement
;
SMART (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.8571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             393
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                1836
_reflns_number_total             2951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3029sup1.cif
_cod_data_source_block           1a
_cod_database_code               2020410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
Co Co1 1.5000 1.0000 0.0000 0.0328(3) Uani d S 1 2
N N1 1.2823(4) 0.9109(4) 0.0488(3) 0.0345(9) Uani d . 1 1
N N4 0.6240(4) 0.8015(4) 0.9290(3) 0.0371(9) Uani d . 1 1
N N5 0.6688(5) 0.3055(5) 0.4517(4) 0.0512(11) Uani d . 1 1
Cl Cl1 1.41423(12) 1.08488(12) -0.21949(10) 0.0395(3) Uani d . 1 1
O O1 0.9210(4) 0.6483(4) 0.3669(3) 0.0542(10) Uani d . 1 1
O O2 0.9081(4) 0.8854(4) 0.5915(3) 0.0539(10) Uani d . 1 1
O O3 0.6733(5) 0.4633(5) 0.5903(4) 0.0814(13) Uani d . 1 1
C C1 1.2107(5) 0.8656(5) -0.0421(4) 0.0418(12) Uani d . 1 1
H H1 1.2567 0.8700 -0.1282 0.050 Uiso calc R 1 1
C C2 1.0726(5) 0.8128(5) -0.0144(4) 0.0414(12) Uani d . 1 1
H H2 1.0284 0.7816 -0.0810 0.050 Uiso calc R 1 1
C C3 0.9998(5) 0.8062(5) 0.1111(4) 0.0388(12) Uani d . 1 1
H H3 0.9056 0.7719 0.1313 0.047 Uiso calc R 1 1
C C4 1.0716(5) 0.8522(4) 0.2061(4) 0.0322(11) Uani d . 1 1
C C5 1.2121(5) 0.9012(5) 0.1720(4) 0.0358(11) Uani d . 1 1
H H5 1.2609 0.9290 0.2380 0.043 Uiso calc R 1 1
N N2 1.0073(4) 0.8531(4) 0.3392(3) 0.0380(10) Uani d . 1 1
H H6 1.0120 0.9226 0.3787 0.046 Uiso calc R 1 1
C C7 0.9394(5) 0.7521(5) 0.4078(4) 0.0402(12) Uani d . 1 1
C C8 0.8873(5) 0.7808(5) 0.5501(4) 0.0392(12) Uani d . 1 1
N N3 0.8237(4) 0.6801(4) 0.6208(3) 0.0431(10) Uani d . 1 1
H H2A 0.8165 0.6114 0.5811 0.052 Uiso calc R 1 1
C C10 0.7670(5) 0.6767(5) 0.7558(4) 0.0371(12) Uani d . 1 1
C C11 0.7884(6) 0.5565(6) 0.8376(5) 0.0583(15) Uani d . 1 1
H H11 0.8434 0.4747 0.8077 0.070 Uiso calc R 1 1
C C12 0.7250(7) 0.5608(6) 0.9670(5) 0.0656(17) Uani d . 1 1
H H12 0.7367 0.4808 1.0258 0.079 Uiso calc R 1 1
C C13 0.6454(6) 0.6825(6) 1.0083(5) 0.0528(14) Uani d . 1 1
H H13 0.6042 0.6829 1.0957 0.063 Uiso calc R 1 1
C C14 0.6822(5) 0.7973(5) 0.8036(4) 0.0352(11) Uani d . 1 1
H H14 0.6656 0.8779 0.7458 0.042 Uiso calc R 1 1
C C15 0.6402(6) 0.3559(6) 0.5663(5) 0.0569(15) Uani d . 1 1
H H15 0.5904 0.3054 0.6350 0.068 Uiso calc R 1 1
C C16 0.7287(7) 0.3858(7) 0.3359(5) 0.084(2) Uani d . 1 1
H H16A 0.7611 0.4641 0.3619 0.126 Uiso calc R 1 1
H H16B 0.6453 0.4162 0.2764 0.126 Uiso calc R 1 1
H H16C 0.8192 0.3300 0.2930 0.126 Uiso calc R 1 1
C C17 0.6224(7) 0.1795(6) 0.4351(6) 0.0771(19) Uani d . 1 1
H H17A 0.5855 0.1374 0.5191 0.116 Uiso calc R 1 1
H H17B 0.7131 0.1184 0.3985 0.116 Uiso calc R 1 1
H H17C 0.5374 0.1982 0.3767 0.116 Uiso calc R 1 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'
Cl Cl 0.1484 0.1585 '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
N1 Co1 N1 . 2_875 180.0 y
N1 Co1 N4 . 2_776 91.79(12) y
N1 Co1 N4 2_875 2_776 88.21(12) n
N1 Co1 N4 . 1_654 88.21(12) n
N1 Co1 N4 2_875 1_654 91.79(12) n
N4 Co1 N4 2_776 1_654 180.0 y
N1 Co1 Cl1 . . 90.10(9) y
N1 Co1 Cl1 2_875 . 89.90(9) n
N4 Co1 Cl1 2_776 . 89.97(10) y
N4 Co1 Cl1 1_654 . 90.03(10) n
N1 Co1 Cl1 . 2_875 89.90(9) n
N1 Co1 Cl1 2_875 2_875 90.10(9) n
N4 Co1 Cl1 2_776 2_875 90.03(10) n
N4 Co1 Cl1 1_654 2_875 89.97(10) n
Cl1 Co1 Cl1 . 2_875 180.0 y
C1 N1 C5 . . 116.1(4) ?
C1 N1 Co1 . . 122.3(3) ?
C5 N1 Co1 . . 121.6(3) ?
C14 N4 C13 . . 117.0(4) ?
C14 N4 Co1 . 1_456 120.4(3) ?
C13 N4 Co1 . 1_456 122.5(3) ?
C15 N5 C17 . . 120.9(5) ?
C15 N5 C16 . . 120.3(5) ?
C17 N5 C16 . . 118.3(4) ?
N1 C1 C2 . . 123.3(4) ?
N1 C1 H1 . . 118.4 ?
C2 C1 H1 . . 118.4 ?
C3 C2 C1 . . 120.2(4) ?
C3 C2 H2 . . 119.9 ?
C1 C2 H2 . . 119.9 ?
C2 C3 C4 . . 117.4(4) ?
C2 C3 H3 . . 121.3 ?
C4 C3 H3 . . 121.3 ?
C3 C4 C5 . . 119.3(4) ?
C3 C4 N2 . . 123.1(4) ?
C5 C4 N2 . . 117.6(4) ?
N1 C5 C4 . . 123.7(4) ?
N1 C5 H5 . . 118.2 ?
C4 C5 H5 . . 118.2 ?
C7 N2 C4 . . 124.3(4) ?
C7 N2 H6 . . 117.8 ?
C4 N2 H6 . . 117.8 ?
O1 C7 N2 . . 126.4(4) ?
O1 C7 C8 . . 121.8(4) ?
N2 C7 C8 . . 111.7(4) ?
O2 C8 N3 . . 125.7(4) ?
O2 C8 C7 . . 121.5(4) ?
N3 C8 C7 . . 112.7(4) ?
C8 N3 C10 . . 125.6(4) ?
C8 N3 H2A . . 117.2 ?
C10 N3 H2A . . 117.2 ?
C11 C10 C14 . . 119.8(4) ?
C11 C10 N3 . . 120.8(4) ?
C14 C10 N3 . . 119.3(4) ?
C10 C11 C12 . . 117.4(4) ?
C10 C11 H11 . . 121.3 ?
C12 C11 H11 . . 121.3 ?
C13 C12 C11 . . 120.0(5) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
N4 C13 C12 . . 123.1(4) ?
N4 C13 H13 . . 118.4 ?
C12 C13 H13 . . 118.4 ?
N4 C14 C10 . . 122.6(4) ?
N4 C14 H14 . . 118.7 ?
C10 C14 H14 . . 118.7 ?
O3 C15 N5 . . 126.0(5) ?
O3 C15 H15 . . 117.0 ?
N5 C15 H15 . . 117.0 ?
N5 C16 H16A . . 109.5 ?
N5 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
N5 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N5 C17 H17A . . 109.5 ?
N5 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
N5 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
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
Co1 N1 . 2.204(3) y
Co1 N1 2_875 2.204(3) n
Co1 N4 2_776 2.228(3) y
Co1 N4 1_654 2.228(3) n
Co1 Cl1 . 2.4293(11) y
Co1 Cl1 2_875 2.4293(11) n
N1 C1 . 1.338(5) ?
N1 C5 . 1.343(5) ?
N4 C14 . 1.335(5) ?
N4 C13 . 1.340(6) ?
N4 Co1 1_456 2.228(3) ?
N5 C15 . 1.322(6) ?
N5 C17 . 1.433(6) ?
N5 C16 . 1.452(6) ?
O1 C7 . 1.215(5) ?
O2 C8 . 1.232(5) ?
O3 C15 . 1.227(6) ?
C1 C2 . 1.375(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.373(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.377(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(6) ?
C4 N2 . 1.420(5) ?
C5 H5 . 0.9300 ?
N2 C7 . 1.348(6) ?
N2 H6 . 0.8600 ?
C7 C8 . 1.531(5) ?
C8 N3 . 1.336(6) ?
N3 C10 . 1.420(5) ?
N3 H2A . 0.8600 ?
C10 C11 . 1.362(6) ?
C10 C14 . 1.395(6) ?
C11 C12 . 1.386(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.365(6) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H2A O3 . 0.86 2.09 2.801(6) 139.5
N2 H6 O2 2_776 0.86 2.23 3.041(5) 156.6

_cod_database_fobs_code 2020410
