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#$Date: 2017-04-04 05:54:39 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227981.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_7227981
loop_
_publ_author_name
'Martins, Vinícius'
'Camargos-Resende, Jackson A. L.'
'Machado Ronconi, Célia'
_publ_section_title
;
 A series of coordination networks constructed from the rigid ligand
 4,4'-ethynylenedibenzoate: topological diversity, entanglement,
 supramolecular interactions and photophysical properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00306D
_journal_year                    2017
_chemical_formula_sum            'C26 H22 Co N2 O6'
_chemical_formula_weight         517.38
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-05 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.337(2)
_cell_length_b                   15.507(3)
_cell_length_c                   27.383(6)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.50
_cell_volume                     4358.1(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 Venture diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17440
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker, 2008/1) was used for absorption correction. 
wR2(int) was 0.0927 before and 0.0685 after correction. The Ratio 
of minimum to maximum transmission is 0.8418. The λ/2 correction 
factor is 0.0015.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2800
_reflns_number_total             3980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00306d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        4358.0(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7227981
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.49256(4) 0.2500 0.0365(3) Uani 1 2 d S T P A 1
O1 O 0.6238(3) 0.49189(15) 0.19582(10) 0.0474(7) Uani 1 1 d . . . A 1
C14 C 0.5000 0.1726(4) 0.2500 0.0736(19) Uani 1 2 d S T P A 1
H14 H 0.5000 0.1127 0.2500 0.088 Uiso 1 2 calc R U P A 1
O2 O 0.8218(3) 0.48923(16) 0.23887(10) 0.0503(7) Uani 1 1 d . . . A 1
C13 C 0.5198(6) 0.2182(3) 0.2097(2) 0.0943(18) Uani 1 1 d . . . A 1
H13 H 0.5347 0.1895 0.1811 0.113 Uiso 1 1 calc R U . A 1
N1 N 0.5000 0.6327(2) 0.2500 0.0435(10) Uani 1 2 d S T P A 1
N2 N 0.5000 0.3519(3) 0.2500 0.0473(11) Uani 1 2 d S T P A 1
C11 C 0.5000 0.8117(4) 0.2500 0.0734(19) Uani 1 2 d S T P A 1
H11 H 0.5000 0.8717 0.2500 0.088 Uiso 1 2 calc R U P A 1
C10 C 0.6120(5) 0.7666(3) 0.2472(2) 0.0729(14) Uani 1 1 d . . . A 1
H10 H 0.6901 0.7955 0.2454 0.087 Uiso 1 1 calc R U . A 1
C2 C 0.8075(4) 0.4898(2) 0.15230(14) 0.0422(9) Uani 1 1 d . . . A 1
C7 C 0.9203(5) 0.4939(2) 0.06470(16) 0.0595(12) Uani 1 1 d . . . A 1
C6 C 0.9979(4) 0.4961(2) 0.10921(17) 0.0573(11) Uani 1 1 d . . . A 1
H6 H 1.0879 0.4999 0.1100 0.069 Uiso 1 1 calc R U . A 1
C1 C 0.7483(3) 0.48959(19) 0.19993(14) 0.0373(8) Uani 1 1 d . . . A 1
C4 C 0.9428(4) 0.4928(2) 0.15276(15) 0.0488(10) Uani 1 1 d . . . A 1
H4 H 0.9961 0.4926 0.1826 0.059 Uiso 1 1 calc R U . A 1
C12 C 0.5182(5) 0.3072(3) 0.21064(17) 0.0731(13) Uani 1 1 d . . . A 1
H12 H 0.5306 0.3370 0.1821 0.088 Uiso 1 1 calc R U . A 1
C8 C 0.9781(5) 0.4975(3) 0.0195(2) 0.0733(15) Uani 1 1 d . . . A 1
C9 C 0.6086(4) 0.6792(3) 0.24698(16) 0.0602(11) Uani 1 1 d . . . A 1
H9 H 0.6859 0.6496 0.2446 0.072 Uiso 1 1 calc R U . A 1
C3 C 0.7305(4) 0.4883(3) 0.10784(18) 0.0687(14) Uani 1 1 d . . . A 1
H3 H 0.6404 0.4858 0.1071 0.082 Uiso 1 1 calc R U . A 1
C5 C 0.7852(5) 0.4902(3) 0.06419(18) 0.0793(17) Uani 1 1 d . . . A 1
H5 H 0.7318 0.4891 0.0344 0.095 Uiso 1 1 calc R U . A 1
O1W O 0.3404(3) 0.48854(15) 0.19335(10) 0.0515(7) Uani 1 1 d . . . A 1
H1WA H 0.3311 0.5178 0.1754 0.077 Uiso 1 1 d R U . A 1
H1WB H 0.2739 0.4891 0.2168 0.077 Uiso 1 1 d R U . A 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1 179.43(13) 2_655 .
O1 Co1 O1W 91.76(11) 2_655 .
O1 Co1 O1W 88.23(11) . .
O1 Co1 O1W 88.23(11) 2_655 2_655
O1 Co1 O1W 91.76(11) . 2_655
O1W Co1 O1W 176.64(13) . 2_655
O1 Co1 N1 90.29(7) 2_655 .
O1 Co1 N1 90.29(7) . .
O1W Co1 N1 91.68(6) . .
O1W Co1 N1 91.68(6) 2_655 .
O1 Co1 N2 89.71(7) 2_655 .
O1 Co1 N2 89.71(7) . .
O1W Co1 N2 88.32(6) . .
O1W Co1 N2 88.32(6) 2_655 .
N1 Co1 N2 180.0 . .
C1 O1 Co1 129.6(3) . .
C13 C14 C13 116.7(6) . 2_655
C13 C14 H14 121.6 . .
C13 C14 H14 121.6 2_655 .
C12 C13 C14 120.4(5) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C9 N1 C9 115.1(4) . 2_655
C9 N1 Co1 122.4(2) . .
C9 N1 Co1 122.4(2) 2_655 .
C12 N2 C12 116.3(5) . 2_655
C12 N2 Co1 121.8(2) . .
C12 N2 Co1 121.8(2) 2_655 .
C10 C11 C10 118.2(6) . 2_655
C10 C11 H11 120.9 . .
C10 C11 H11 120.9 2_655 .
C11 C10 C9 119.5(4) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C4 C2 C3 118.8(3) . .
C4 C2 C1 120.1(4) . .
C3 C2 C1 121.0(3) . .
C6 C7 C5 119.1(4) . .
C6 C7 C8 120.2(5) . .
C5 C7 C8 120.7(5) . .
C7 C6 C4 120.4(4) . .
C7 C6 H6 119.8 . .
C4 C6 H6 119.8 . .
O2 C1 O1 125.9(3) . .
O2 C1 C2 118.4(3) . .
O1 C1 C2 115.6(3) . .
C2 C4 C6 120.5(4) . .
C2 C4 H4 119.7 . .
C6 C4 H4 119.7 . .
N2 C12 C13 123.1(4) . .
N2 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C8 C8 C7 177.1(8) 5_765 .
N1 C9 C10 123.9(4) . .
N1 C9 H9 118.1 . .
C10 C9 H9 118.1 . .
C5 C3 C2 120.8(4) . .
C5 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C5 C7 120.3(4) . .
C3 C5 H5 119.9 . .
C7 C5 H5 119.9 . .
Co1 O1W H1WA 123.3 . .
Co1 O1W H1WB 93.7 . .
H1WA O1W H1WB 114.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.071(3) 2_655
Co1 O1 2.071(3) .
Co1 O1W 2.126(3) .
Co1 O1W 2.126(3) 2_655
Co1 N1 2.172(4) .
Co1 N2 2.181(4) .
O1 C1 1.279(4) .
C14 C13 1.346(6) .
C14 C13 1.346(6) 2_655
C14 H14 0.9300 .
O2 C1 1.233(5) .
C13 C12 1.382(6) .
C13 H13 0.9300 .
N1 C9 1.345(4) .
N1 C9 1.345(4) 2_655
N2 C12 1.313(5) .
N2 C12 1.313(5) 2_655
C11 C10 1.363(5) .
C11 C10 1.363(5) 2_655
C11 H11 0.9300 .
C10 C9 1.355(6) .
C10 H10 0.9300 .
C2 C4 1.397(5) .
C2 C3 1.373(6) .
C2 C1 1.506(5) .
C7 C6 1.377(7) .
C7 C5 1.396(7) .
C7 C8 1.439(6) .
C6 C4 1.382(6) .
C6 H6 0.9300 .
C4 H4 0.9300 .
C12 H12 0.9300 .
C8 C8 1.209(10) 5_765
C9 H9 0.9300 .
C3 C5 1.382(6) .
C3 H3 0.9300 .
C5 H5 0.9300 .
O1W H1WA 0.6671 .
O1W H1WB 0.9942 .
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
C13 C14 C13 C12 -0.6(4) 2_655
C10 C11 C10 C9 0.4(3) 2_655
C5 C7 C6 C4 1.4(6) .
C8 C7 C6 C4 179.9(4) .
Co1 O1 C1 O2 -1.8(5) .
Co1 O1 C1 C2 179.96(19) .
C4 C2 C1 O2 -2.4(4) .
C3 C2 C1 O2 178.5(3) .
C4 C2 C1 O1 176.0(3) .
C3 C2 C1 O1 -3.1(5) .
C3 C2 C4 C6 1.4(5) .
C1 C2 C4 C6 -177.7(3) .
C7 C6 C4 C2 -1.9(5) .
C12 N2 C12 C13 -0.6(4) 2_655
Co1 N2 C12 C13 179.4(4) .
C14 C13 C12 N2 1.2(8) .
C9 N1 C9 C10 0.4(4) 2_655
Co1 N1 C9 C10 -179.6(4) .
C11 C10 C9 N1 -0.8(7) .
C4 C2 C3 C5 -0.4(6) .
C1 C2 C3 C5 178.7(4) .
C2 C3 C5 C7 0.0(7) .
C6 C7 C5 C3 -0.4(7) .
C8 C7 C5 C3 -178.9(4) .
