#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:22:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180502 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/71/7217118.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_7217118
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         'C22 H16 Co N2 O6'
_chemical_formula_sum            'C22 H16 Co N2 O6'
_chemical_formula_weight         463.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.695(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.271(5)
_cell_length_b                   18.615(3)
_cell_length_c                   10.814(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.19
_cell_volume                     1990.5(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10718
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_correction_T_min  0.8256
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0603
_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)+(0.0918P)²+1.6045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1825
_reflns_number_gt                2604
_reflns_number_total             3706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01010h2.cif
_cod_data_source_block           Complex1
_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.

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      P21/n
_cod_database_code               7217118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.30006(6) 0.12955(3) -0.12955(5) 0.0303(2) Uani 1 1 d .
O1 O 0.3042(3) 0.10231(18) -0.3121(3) 0.0334(8) Uani 1 1 d .
O2 O 0.3941(3) 0.20576(18) -0.2366(3) 0.0361(8) Uani 1 1 d .
O3 O 0.7168(3) 0.29752(18) -0.5129(3) 0.0351(8) Uani 1 1 d .
O4 O 0.5993(3) 0.31856(19) -0.7105(3) 0.0385(8) Uani 1 1 d .
O5 O 0.2065(3) 0.14334(19) -0.7883(3) 0.0383(8) Uani 1 1 d .
H5 H 0.2212 0.1588 -0.8542 0.057 Uiso 1 1 calc R
N1 N 0.2287(4) 0.0327(2) -0.0728(4) 0.0347(9) Uani 1 1 d .
N2 N 0.4598(4) 0.1068(2) 0.0381(4) 0.0317(9) Uani 1 1 d .
C1 C 0.3603(4) 0.1611(3) -0.3270(4) 0.0290(10) Uani 1 1 d .
C2 C 0.3833(4) 0.1771(3) -0.4548(4) 0.0300(10) Uani 1 1 d .
C3 C 0.4878(4) 0.2230(2) -0.4663(4) 0.0273(10) Uani 1 1 d .
H3 H 0.5488 0.2412 -0.3931 0.033 Uiso 1 1 calc R
C4 C 0.4996(4) 0.2409(2) -0.5861(4) 0.0279(10) Uani 1 1 d .
C5 C 0.6099(5) 0.2875(3) -0.6048(4) 0.0320(11) Uani 1 1 d .
C6 C 0.4041(4) 0.2157(3) -0.6968(4) 0.0299(10) Uani 1 1 d .
H6 H 0.4100 0.2292 -0.7779 0.036 Uiso 1 1 calc R
C7 C 0.3004(5) 0.1701(3) -0.6841(4) 0.0329(11) Uani 1 1 d .
C8 C 0.2917(4) 0.1498(2) -0.5636(4) 0.0294(10) Uani 1 1 d .
H8 H 0.2248 0.1180 -0.5555 0.035 Uiso 1 1 calc R
C9 C 0.1241(5) -0.0073(3) -0.1328(5) 0.0419(13) Uani 1 1 d .
C10 C 0.0813(6) -0.0655(3) -0.0689(6) 0.0527(15) Uani 1 1 d .
H10 H 0.0078 -0.0933 -0.1120 0.063 Uiso 1 1 calc R
C11 C 0.1470(6) -0.0810(3) 0.0548(6) 0.0516(15) Uani 1 1 d .
H11 H 0.1167 -0.1186 0.0964 0.062 Uiso 1 1 calc R
C12 C 0.2589(5) -0.0414(3) 0.1197(5) 0.0440(13) Uani 1 1 d .
C13 C 0.3348(6) -0.0547(3) 0.2501(5) 0.0476(14) Uani 1 1 d .
H13 H 0.3056 -0.0899 0.2975 0.057 Uiso 1 1 calc R
C14 C 0.4472(6) -0.0172(3) 0.3044(5) 0.0460(14) Uani 1 1 d .
H14 H 0.4944 -0.0266 0.3891 0.055 Uiso 1 1 calc R
C15 C 0.4957(5) 0.0371(3) 0.2345(5) 0.0405(12) Uani 1 1 d .
C16 C 0.6172(5) 0.0747(3) 0.2856(5) 0.0430(13) Uani 1 1 d .
H16 H 0.6709 0.0642 0.3676 0.052 Uiso 1 1 calc R
C17 C 0.6552(5) 0.1262(3) 0.2142(5) 0.0433(13) Uani 1 1 d .
H17 H 0.7357 0.1510 0.2474 0.052 Uiso 1 1 calc R
C18 C 0.5743(5) 0.1425(3) 0.0911(5) 0.0376(12) Uani 1 1 d .
C19 C 0.4205(5) 0.0540(3) 0.1086(4) 0.0330(11) Uani 1 1 d .
C20 C 0.3001(5) 0.0146(3) 0.0497(5) 0.0361(11) Uani 1 1 d .
C21 C 0.0510(5) 0.0108(3) -0.2689(5) 0.0510(15) Uani 1 1 d .
H21A H 0.0935 0.0514 -0.2965 0.077 Uiso 1 1 calc R
H21B H -0.0415 0.0222 -0.2742 0.077 Uiso 1 1 calc R
H21C H 0.0543 -0.0296 -0.3232 0.077 Uiso 1 1 calc R
C22 C 0.6162(5) 0.2020(3) 0.0174(5) 0.0470(14) Uani 1 1 d .
H22A H 0.5512 0.2068 -0.0647 0.070 Uiso 1 1 calc R
H22B H 0.7033 0.1913 0.0052 0.070 Uiso 1 1 calc R
H22C H 0.6211 0.2461 0.0644 0.070 Uiso 1 1 calc R
O1W O 0.1476(5) -0.1509(3) 0.4374(5) 0.0904(16) 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 N1 99.74(14) . .
O1 Co1 N2 123.91(14) . .
N1 Co1 N2 80.23(16) . .
O1 Co1 O3 145.63(13) . 4_566
N1 Co1 O3 98.20(14) . 4_566
N2 Co1 O3 87.91(13) . 4_566
O1 Co1 O2 61.88(12) . .
N1 Co1 O2 160.12(14) . .
N2 Co1 O2 103.16(14) . .
O3 Co1 O2 101.48(13) 4_566 .
O1 Co1 O4 89.26(12) . 4_566
N1 Co1 O4 97.33(14) . 4_566
N2 Co1 O4 146.77(13) . 4_566
O3 Co1 O4 59.45(11) 4_566 4_566
O2 Co1 O4 90.30(13) . 4_566
O1 Co1 C1 31.12(14) . .
N1 Co1 C1 130.64(16) . .
N2 Co1 C1 118.09(14) . .
O3 Co1 C1 125.91(14) 4_566 .
O2 Co1 C1 30.78(13) . .
O4 Co1 C1 88.79(13) 4_566 .
C1 O1 Co1 92.1(3) . .
C1 O2 Co1 85.1(3) . .
C5 O3 Co1 91.7(3) . 4_665
C5 O4 Co1 89.9(3) . 4_665
C9 N1 C20 119.1(4) . .
C9 N1 Co1 129.9(4) . .
C20 N1 Co1 110.9(3) . .
C18 N2 C19 118.4(4) . .
C18 N2 Co1 130.6(3) . .
C19 N2 Co1 109.9(3) . .
O2 C1 O1 120.7(4) . .
O2 C1 C2 120.5(4) . .
O1 C1 C2 118.7(4) . .
O2 C1 Co1 64.1(2) . .
O1 C1 Co1 56.7(2) . .
C2 C1 Co1 174.0(3) . .
C8 C2 C3 120.4(4) . .
C8 C2 C1 118.1(4) . .
C3 C2 C1 121.2(4) . .
C4 C3 C2 119.7(4) . .
C3 C4 C6 120.1(4) . .
C3 C4 C5 122.4(4) . .
C6 C4 C5 117.5(4) . .
O4 C5 O3 118.9(4) . .
O4 C5 C4 120.7(4) . .
O3 C5 C4 120.4(4) . .
C7 C6 C4 119.6(4) . .
O5 C7 C8 117.8(4) . .
O5 C7 C6 121.9(4) . .
C8 C7 C6 120.3(4) . .
C7 C8 C2 119.8(4) . .
N1 C9 C10 120.6(5) . .
N1 C9 C21 118.6(5) . .
C10 C9 C21 120.8(5) . .
C11 C10 C9 120.4(5) . .
C10 C11 C12 120.6(5) . .
C11 C12 C20 116.6(5) . .
C11 C12 C13 124.1(5) . .
C20 C12 C13 119.3(5) . .
C14 C13 C12 120.9(5) . .
C13 C14 C15 121.2(5) . .
C16 C15 C19 117.7(5) . .
C16 C15 C14 122.9(5) . .
C19 C15 C14 119.4(5) . .
C17 C16 C15 119.4(5) . .
C16 C17 C18 120.5(5) . .
N2 C18 C17 121.8(5) . .
N2 C18 C22 119.1(4) . .
C17 C18 C22 119.1(5) . .
N2 C19 C15 122.1(5) . .
N2 C19 C20 118.0(4) . .
C15 C19 C20 119.9(5) . .
N1 C20 C12 122.5(5) . .
N1 C20 C19 118.4(4) . .
C12 C20 C19 119.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.050(3) .
Co1 N1 2.099(4) .
Co1 N2 2.133(4) .
Co1 O3 2.180(3) 4_566
Co1 O2 2.212(3) .
Co1 O4 2.230(3) 4_566
Co1 C1 2.450(5) .
O1 C1 1.267(6) .
O2 C1 1.259(5) .
O3 C5 1.280(5) .
O3 Co1 2.180(3) 4_665
O4 C5 1.259(5) .
O4 Co1 2.230(3) 4_665
O5 C7 1.364(5) .
N1 C9 1.324(6) .
N1 C20 1.372(6) .
N2 C18 1.337(6) .
N2 C19 1.370(6) .
C1 C2 1.493(6) .
C2 C8 1.388(6) .
C2 C3 1.404(6) .
C3 C4 1.375(6) .
C4 C6 1.407(6) .
C4 C5 1.484(7) .
C6 C7 1.396(7) .
C7 C8 1.383(6) .
C9 C10 1.418(8) .
C9 C21 1.498(7) .
C10 C11 1.355(8) .
C11 C12 1.386(8) .
C12 C20 1.418(7) .
C12 C13 1.436(8) .
C13 C14 1.341(8) .
C14 C15 1.429(8) .
C15 C16 1.407(8) .
C15 C19 1.407(7) .
C16 C17 1.353(8) .
C17 C18 1.399(7) .
C18 C22 1.494(7) .
C19 C20 1.431(7) .
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
N1 Co1 O1 C1 -173.8(3) .
N2 Co1 O1 C1 -89.1(3) .
O3 Co1 O1 C1 65.7(3) 4_566
O2 Co1 O1 C1 -1.9(2) .
O4 Co1 O1 C1 88.9(3) 4_566
O1 Co1 O2 C1 1.9(2) .
N1 Co1 O2 C1 25.8(5) .
N2 Co1 O2 C1 123.5(3) .
O3 Co1 O2 C1 -145.9(3) 4_566
O4 Co1 O2 C1 -87.1(3) 4_566
O1 Co1 N1 C9 -49.2(4) .
N2 Co1 N1 C9 -172.2(4) .
O3 Co1 N1 C9 101.4(4) 4_566
O2 Co1 N1 C9 -70.5(6) .
O4 Co1 N1 C9 41.3(4) 4_566
C1 Co1 N1 C9 -53.4(5) .
O1 Co1 N1 C20 136.1(3) .
N2 Co1 N1 C20 13.1(3) .
O3 Co1 N1 C20 -73.3(3) 4_566
O2 Co1 N1 C20 114.8(4) .
O4 Co1 N1 C20 -133.4(3) 4_566
C1 Co1 N1 C20 131.9(3) .
O1 Co1 N2 C18 83.4(4) .
N1 Co1 N2 C18 178.6(4) .
O3 Co1 N2 C18 -82.7(4) 4_566
O2 Co1 N2 C18 18.6(4) .
O4 Co1 N2 C18 -92.9(5) 4_566
C1 Co1 N2 C18 47.5(5) .
O1 Co1 N2 C19 -109.0(3) .
N1 Co1 N2 C19 -13.8(3) .
O3 Co1 N2 C19 84.9(3) 4_566
O2 Co1 N2 C19 -173.8(3) .
O4 Co1 N2 C19 74.7(4) 4_566
C1 Co1 N2 C19 -144.9(3) .
Co1 O2 C1 O1 -3.1(4) .
Co1 O2 C1 C2 175.7(4) .
Co1 O1 C1 O2 3.4(4) .
Co1 O1 C1 C2 -175.5(3) .
O1 Co1 C1 O2 -176.8(4) .
N1 Co1 C1 O2 -168.7(2) .
N2 Co1 C1 O2 -66.9(3) .
O3 Co1 C1 O2 42.6(3) 4_566
O4 Co1 C1 O2 92.6(3) 4_566
N1 Co1 C1 O1 8.0(3) .
N2 Co1 C1 O1 109.8(3) .
O3 Co1 C1 O1 -140.6(2) 4_566
O2 Co1 C1 O1 176.8(4) .
O4 Co1 C1 O1 -90.6(3) 4_566
O1 Co1 C1 C2 41(3) .
N1 Co1 C1 C2 49(3) .
N2 Co1 C1 C2 151(3) .
O3 Co1 C1 C2 -99(3) 4_566
O2 Co1 C1 C2 -142(3) .
O4 Co1 C1 C2 -49(3) 4_566
O2 C1 C2 C8 -147.6(4) .
O1 C1 C2 C8 31.2(6) .
Co1 C1 C2 C8 -8(4) .
O2 C1 C2 C3 27.3(6) .
O1 C1 C2 C3 -153.8(4) .
Co1 C1 C2 C3 167(3) .
C8 C2 C3 C4 -0.1(7) .
C1 C2 C3 C4 -175.0(4) .
C2 C3 C4 C6 2.6(7) .
C2 C3 C4 C5 -178.3(4) .
Co1 O4 C5 O3 -0.9(4) 4_665
Co1 O4 C5 C4 178.1(4) 4_665
Co1 O3 C5 O4 1.0(4) 4_665
Co1 O3 C5 C4 -178.0(4) 4_665
C3 C4 C5 O4 -160.7(4) .
C6 C4 C5 O4 18.4(6) .
C3 C4 C5 O3 18.2(7) .
C6 C4 C5 O3 -162.6(4) .
C3 C4 C6 C7 -2.5(7) .
C5 C4 C6 C7 178.3(4) .
C4 C6 C7 O5 -179.0(4) .
C4 C6 C7 C8 -0.1(7) .
O5 C7 C8 C2 -178.5(4) .
C6 C7 C8 C2 2.6(7) .
C3 C2 C8 C7 -2.5(7) .
C1 C2 C8 C7 172.6(4) .
C20 N1 C9 C10 3.8(7) .
Co1 N1 C9 C10 -170.5(4) .
C20 N1 C9 C21 -177.0(4) .
Co1 N1 C9 C21 8.7(7) .
N1 C9 C10 C11 0.0(8) .
C21 C9 C10 C11 -179.2(5) .
C9 C10 C11 C12 -1.6(9) .
C10 C11 C12 C20 -0.6(8) .
C10 C11 C12 C13 -179.4(5) .
C11 C12 C13 C14 175.7(5) .
C20 C12 C13 C14 -3.0(8) .
C12 C13 C14 C15 -0.3(8) .
C13 C14 C15 C16 -176.2(5) .
C13 C14 C15 C19 3.3(8) .
C19 C15 C16 C17 1.6(7) .
C14 C15 C16 C17 -178.8(5) .
C15 C16 C17 C18 0.4(8) .
C19 N2 C18 C17 1.4(7) .
Co1 N2 C18 C17 168.1(4) .
C19 N2 C18 C22 -177.9(4) .
Co1 N2 C18 C22 -11.1(7) .
C16 C17 C18 N2 -2.0(8) .
C16 C17 C18 C22 177.2(5) .
C18 N2 C19 C15 0.8(7) .
Co1 N2 C19 C15 -168.5(4) .
C18 N2 C19 C20 -178.1(4) .
Co1 N2 C19 C20 12.6(5) .
C16 C15 C19 N2 -2.3(7) .
C14 C15 C19 N2 178.1(4) .
C16 C15 C19 C20 176.6(4) .
C14 C15 C19 C20 -3.0(7) .
C9 N1 C20 C12 -6.2(7) .
Co1 N1 C20 C12 169.1(4) .
C9 N1 C20 C19 173.9(4) .
Co1 N1 C20 C19 -10.7(5) .
C11 C12 C20 N1 4.6(7) .
C13 C12 C20 N1 -176.6(4) .
C11 C12 C20 C19 -175.6(5) .
C13 C12 C20 C19 3.2(7) .
N2 C19 C20 N1 -1.5(6) .
C15 C19 C20 N1 179.6(4) .
N2 C19 C20 C12 178.7(4) .
C15 C19 C20 C12 -0.3(7) .
