#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:22:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180502 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/71/7217119.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_7217119
loop_
_publ_author_name
'Ahmad, Musheer'
'Das, Raja'
'Mrozinski, Jerzy'
'Bienko, Alina'
'Poddar, Pankaj'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Interchain relay of antiferromagnetic ordering in 1D Co(ii) coordination
 polymers via π--π interactions
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8523
_journal_paper_doi               10.1039/C4CE01010H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C20 H12 Co N2 O6'
_chemical_formula_sum            'C20 H12 Co N2 O6'
_chemical_formula_weight         435.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 101.675(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.515(5)
_cell_length_b                   12.058(5)
_cell_length_c                   17.046(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_volume                     1714.0(13)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7499
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_correction_T_min  0.8181
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0465
_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)+(0.0905P)²+0.7340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                2450
_reflns_number_total             3090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01010h2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217118--7217119.cif.
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7217119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
Co1 Co 0.94499(6) 0.29237(4) 0.83603(3) 0.0140(2) Uani 1 1 d .
O1 O 0.7188(3) 0.3498(2) 0.83465(17) 0.0184(7) Uani 1 1 d .
O2 O 0.5146(3) 0.4154(2) 0.74369(17) 0.0180(6) Uani 1 1 d .
O3 O 0.9568(3) 0.6100(2) 1.05916(17) 0.0204(7) Uani 1 1 d .
O4 O 0.7984(3) 0.7298(2) 1.10058(17) 0.0188(7) Uani 1 1 d .
O5 O 0.2921(3) 0.7273(2) 0.88813(18) 0.0205(7) Uani 1 1 d .
H5A H 0.2303 0.7044 0.8481 0.031 Uiso 1 1 calc R
N1 N 0.9866(4) 0.1561(3) 0.7650(2) 0.0136(7) Uani 1 1 d .
N2 N 0.8733(4) 0.1562(3) 0.8992(2) 0.0135(7) Uani 1 1 d .
C1 C 1.0518(5) 0.1584(3) 0.7011(3) 0.0173(9) Uani 1 1 d .
H1 H 1.0740 0.2269 0.6806 0.021 Uiso 1 1 calc R
C2 C 1.0896(5) 0.0607(4) 0.6624(3) 0.0235(10) Uani 1 1 d .
H2 H 1.1357 0.0652 0.6175 0.028 Uiso 1 1 calc R
C3 C 1.0570(5) -0.0404(3) 0.6921(3) 0.0212(9) Uani 1 1 d .
H3 H 1.0795 -0.1051 0.6669 0.025 Uiso 1 1 calc R
C4 C 0.9895(5) -0.0465(3) 0.7611(3) 0.0206(9) Uani 1 1 d .
C5 C 0.9509(5) -0.1472(3) 0.7970(3) 0.0201(9) Uani 1 1 d .
H5 H 0.9709 -0.2146 0.7742 0.024 Uiso 1 1 calc R
C6 C 0.8857(5) -0.1473(3) 0.8634(3) 0.0213(10) Uani 1 1 d .
H6 H 0.8616 -0.2143 0.8852 0.026 Uiso 1 1 calc R
C7 C 0.8537(5) -0.0456(3) 0.9000(3) 0.0178(9) Uani 1 1 d .
C8 C 0.7910(5) -0.0375(3) 0.9702(3) 0.0206(9) Uani 1 1 d .
H8 H 0.7650 -0.1017 0.9951 0.025 Uiso 1 1 calc R
C9 C 0.7679(5) 0.0643(3) 1.0021(3) 0.0221(10) Uani 1 1 d .
H9 H 0.7242 0.0699 1.0478 0.026 Uiso 1 1 calc R
C10 C 0.8118(5) 0.1603(3) 0.9642(3) 0.0175(9) Uani 1 1 d .
H10 H 0.7967 0.2293 0.9860 0.021 Uiso 1 1 calc R
C11 C 0.8924(4) 0.0555(3) 0.8674(2) 0.0141(8) Uani 1 1 d .
C12 C 0.9578(5) 0.0553(3) 0.7958(2) 0.0161(9) Uani 1 1 d .
C13 C 0.6086(5) 0.4195(3) 0.8117(3) 0.0161(9) Uani 1 1 d .
C14 C 0.5861(5) 0.5112(3) 0.8674(2) 0.0163(9) Uani 1 1 d .
C15 C 0.4468(5) 0.5748(3) 0.8518(3) 0.0180(9) Uani 1 1 d .
H15 H 0.3664 0.5589 0.8076 0.022 Uiso 1 1 calc R
C16 C 0.4280(5) 0.6625(3) 0.9025(3) 0.0169(9) Uani 1 1 d .
C17 C 0.5473(5) 0.6874(3) 0.9676(3) 0.0176(9) Uani 1 1 d .
H17 H 0.5338 0.7458 1.0012 0.021 Uiso 1 1 calc R
C18 C 0.6896(5) 0.6247(3) 0.9833(2) 0.0155(9) Uani 1 1 d .
C19 C 0.7071(5) 0.5355(3) 0.9338(2) 0.0152(9) Uani 1 1 d .
H19 H 0.7993 0.4921 0.9449 0.018 Uiso 1 1 calc R
C20 C 0.8203(5) 0.6571(3) 1.0512(3) 0.0163(9) Uani 1 1 d .
O1W O 0.0377(4) 0.5982(2) 0.85693(19) 0.0268(7) 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O2 91.77(11) . 2_656
O1 Co1 N1 121.62(12) . .
O2 Co1 N1 96.38(12) 2_656 .
O1 Co1 N2 84.31(12) . .
O2 Co1 N2 169.66(12) 2_656 .
N1 Co1 N2 77.73(13) . .
O1 Co1 O3 91.77(11) . 3_767
O2 Co1 O3 93.67(11) 2_656 3_767
N1 Co1 O3 144.62(12) . 3_767
N2 Co1 O3 96.00(12) . 3_767
O1 Co1 O4 150.23(11) . 3_767
O2 Co1 O4 97.18(11) 2_656 3_767
N1 Co1 O4 85.62(11) . 3_767
N2 Co1 O4 90.89(12) . 3_767
O3 Co1 O4 59.46(10) 3_767 3_767
C13 O1 Co1 150.5(3) . .
C13 O2 Co1 117.8(2) . 2_656
C20 O3 Co1 92.1(2) . 3_767
C20 O4 Co1 88.7(2) . 3_767
C16 O5 H5A 109.5 . .
C1 N1 C12 118.3(3) . .
C1 N1 Co1 127.1(3) . .
C12 N1 Co1 114.1(3) . .
C10 N2 C11 118.1(3) . .
C10 N2 Co1 127.0(3) . .
C11 N2 Co1 114.9(3) . .
N1 C1 C2 122.6(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 119.0(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 120.1(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C12 116.7(4) . .
C3 C4 C5 124.7(4) . .
C12 C4 C5 118.6(4) . .
C6 C5 C4 121.7(4) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 120.7(4) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C11 C7 C8 115.8(4) . .
C11 C7 C6 119.4(4) . .
C8 C7 C6 124.8(4) . .
C9 C8 C7 120.5(4) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 118.6(4) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
N2 C10 C9 122.7(4) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N2 C11 C7 124.3(4) . .
N2 C11 C12 116.1(3) . .
C7 C11 C12 119.7(4) . .
N1 C12 C4 123.2(4) . .
N1 C12 C11 117.0(3) . .
C4 C12 C11 119.8(4) . .
O1 C13 O2 123.3(4) . .
O1 C13 C14 118.6(4) . .
O2 C13 C14 118.1(3) . .
C15 C14 C19 119.9(4) . .
C15 C14 C13 120.0(4) . .
C19 C14 C13 120.1(4) . .
C14 C15 C16 120.0(4) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
O5 C16 C17 118.5(4) . .
O5 C16 C15 121.1(4) . .
C17 C16 C15 120.4(4) . .
C16 C17 C18 120.2(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.5(4) . .
C19 C18 C20 121.3(4) . .
C17 C18 C20 119.1(4) . .
C18 C19 C14 120.0(4) . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
O4 C20 O3 119.7(4) . .
O4 C20 C18 121.1(4) . .
O3 C20 C18 119.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.042(3) .
Co1 O2 2.087(3) 2_656
Co1 N1 2.113(3) .
Co1 N2 2.120(3) .
Co1 O3 2.161(3) 3_767
Co1 O4 2.249(3) 3_767
O1 C13 1.262(5) .
O2 C13 1.270(5) .
O2 Co1 2.087(3) 2_656
O3 C20 1.276(5) .
O3 Co1 2.161(3) 3_767
O4 C20 1.254(5) .
O4 Co1 2.249(3) 3_767
O5 C16 1.375(5) .
O5 H5A 0.8200 .
N1 C1 1.321(5) .
N1 C12 1.366(5) .
N2 C10 1.319(5) .
N2 C11 1.353(5) .
C1 C2 1.419(6) .
C1 H1 0.9300 .
C2 C3 1.369(6) .
C2 H2 0.9300 .
C3 C4 1.411(6) .
C3 H3 0.9300 .
C4 C12 1.412(6) .
C4 C5 1.429(6) .
C5 C6 1.358(6) .
C5 H5 0.9300 .
C6 C7 1.427(6) .
C6 H6 0.9300 .
C7 C11 1.406(6) .
C7 C8 1.408(6) .
C8 C9 1.373(6) .
C8 H8 0.9300 .
C9 C10 1.413(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.440(6) .
C13 C14 1.495(5) .
C14 C15 1.392(6) .
C14 C19 1.398(6) .
C15 C16 1.396(6) .
C15 H15 0.9300 .
C16 C17 1.377(6) .
C17 C18 1.408(6) .
C17 H17 0.9300 .
C18 C19 1.394(6) .
C18 C20 1.487(6) .
C19 H19 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O2 Co1 O1 C13 -3.1(6) 2_656
N1 Co1 O1 C13 -101.7(5) .
N2 Co1 O1 C13 -173.5(6) .
O3 Co1 O1 C13 90.7(6) 3_767
O4 Co1 O1 C13 104.7(6) 3_767
O1 Co1 N1 C1 108.9(3) .
O2 Co1 N1 C1 12.9(3) 2_656
N2 Co1 N1 C1 -175.7(4) .
O3 Co1 N1 C1 -92.7(4) 3_767
O4 Co1 N1 C1 -83.9(3) 3_767
O1 Co1 N1 C12 -78.9(3) .
O2 Co1 N1 C12 -174.9(3) 2_656
N2 Co1 N1 C12 -3.5(3) .
O3 Co1 N1 C12 79.5(3) 3_767
O4 Co1 N1 C12 88.3(3) 3_767
O1 Co1 N2 C10 -53.1(3) .
O2 Co1 N2 C10 -121.2(6) 2_656
N1 Co1 N2 C10 -177.2(4) .
O3 Co1 N2 C10 38.1(3) 3_767
O4 Co1 N2 C10 97.5(3) 3_767
O1 Co1 N2 C11 126.0(3) .
O2 Co1 N2 C11 58.0(8) 2_656
N1 Co1 N2 C11 1.9(3) .
O3 Co1 N2 C11 -142.8(3) 3_767
O4 Co1 N2 C11 -83.4(3) 3_767
C12 N1 C1 C2 1.4(6) .
Co1 N1 C1 C2 173.3(3) .
N1 C1 C2 C3 0.1(6) .
C1 C2 C3 C4 -1.1(6) .
C2 C3 C4 C12 0.4(6) .
C2 C3 C4 C5 179.9(4) .
C3 C4 C5 C6 -179.9(4) .
C12 C4 C5 C6 -0.3(6) .
C4 C5 C6 C7 -0.2(6) .
C5 C6 C7 C11 -0.9(6) .
C5 C6 C7 C8 -178.0(4) .
C11 C7 C8 C9 1.2(6) .
C6 C7 C8 C9 178.4(4) .
C7 C8 C9 C10 -1.5(6) .
C11 N2 C10 C9 1.0(6) .
Co1 N2 C10 C9 -179.9(3) .
C8 C9 C10 N2 0.3(6) .
C10 N2 C11 C7 -1.3(6) .
Co1 N2 C11 C7 179.5(3) .
C10 N2 C11 C12 179.1(3) .
Co1 N2 C11 C12 -0.1(4) .
C8 C7 C11 N2 0.2(6) .
C6 C7 C11 N2 -177.2(4) .
C8 C7 C11 C12 179.8(3) .
C6 C7 C11 C12 2.4(6) .
C1 N1 C12 C4 -2.2(6) .
Co1 N1 C12 C4 -175.1(3) .
C1 N1 C12 C11 177.6(3) .
Co1 N1 C12 C11 4.7(4) .
C3 C4 C12 N1 1.2(6) .
C5 C4 C12 N1 -178.3(4) .
C3 C4 C12 C11 -178.6(4) .
C5 C4 C12 C11 1.9(6) .
N2 C11 C12 N1 -3.1(5) .
C7 C11 C12 N1 177.3(3) .
N2 C11 C12 C4 176.7(3) .
C7 C11 C12 C4 -2.9(6) .
Co1 O1 C13 O2 81.3(6) .
Co1 O1 C13 C14 -99.1(6) .
Co1 O2 C13 O1 -3.8(5) 2_656
Co1 O2 C13 C14 176.6(3) 2_656
O1 C13 C14 C15 -166.3(4) .
O2 C13 C14 C15 13.3(6) .
O1 C13 C14 C19 15.8(6) .
O2 C13 C14 C19 -164.6(4) .
C19 C14 C15 C16 -0.2(6) .
C13 C14 C15 C16 -178.1(4) .
C14 C15 C16 O5 179.5(4) .
C14 C15 C16 C17 0.7(6) .
O5 C16 C17 C18 -178.6(4) .
C15 C16 C17 C18 0.2(6) .
C16 C17 C18 C19 -1.7(6) .
C16 C17 C18 C20 176.7(4) .
C17 C18 C19 C14 2.2(6) .
C20 C18 C19 C14 -176.1(4) .
C15 C14 C19 C18 -1.3(6) .
C13 C14 C19 C18 176.6(3) .
Co1 O4 C20 O3 0.9(4) 3_767
Co1 O4 C20 C18 -179.1(3) 3_767
Co1 O3 C20 O4 -0.9(4) 3_767
Co1 O3 C20 C18 179.0(3) 3_767
C19 C18 C20 O4 -172.5(4) .
C17 C18 C20 O4 9.2(6) .
C19 C18 C20 O3 7.6(6) .
C17 C18 C20 O3 -170.8(4) .
