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#$Date: 2021-02-23 09:51:05 +0200 (Tue, 23 Feb 2021) $
#$Revision: 262146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560543.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_1560543
loop_
_publ_author_name
'Arıcı, Mürsel'
'Zafer Yeşilel, Okan'
'Büyükgüngör, Orhan'
_publ_section_title
;
 Four coordination polymers based on 5- tert -butyl isophthalic acid and
 rigid bis(imidazol-1yl)benzene linkers: Synthesis, luminescence detection
 of acetone and optical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              141
_journal_page_last               148
_journal_paper_doi               10.1016/j.jssc.2017.02.028
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'C25 H23 Co N4 O4'
_chemical_formula_sum            'C25 H23 Co N4 O4'
_chemical_formula_weight         502.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 100.612(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1585(12)
_cell_length_b                   9.4462(8)
_cell_length_c                   14.0641(18)
_cell_measurement_reflns_used    15443
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.04
_cell_volume                     1326.5(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.156
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.8970
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            magenda
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1353P)²+0.2671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2745
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1532
_reflns_number_total             2752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc3.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1560543
_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+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_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
C1 C -0.1304(5) 0.7100(7) 0.2528(5) 0.0532(18) Uani 1 1 d . . . . .
C2 C -0.1326(5) 0.8560(8) 0.2521(6) 0.058(2) Uani 1 1 d . . . . .
H2 H -0.052747 0.904590 0.253165 0.069 Uiso 1 1 calc R U . . .
C3 C -0.250000 0.9335(10) 0.250000 0.056(2) Uani 1 2 d S T P A .
C4 C -0.250000 0.6370(11) 0.250000 0.059(3) Uani 1 2 d S T P . .
H4 H -0.250002 0.538541 0.249998 0.071 Uiso 1 2 calc R U P . .
C5 C -0.0049(6) 0.6286(8) 0.2541(6) 0.0588(19) Uani 1 1 d . . . . .
C6 C -0.250000 1.0967(11) 0.250000 0.077(4) Uani 1 2 d S T P . .
C7A C -0.3648(17) 1.157(2) 0.2751(15) 0.115(7) Uani 0.64(2) 1 d . U P A 1
H7A1 H -0.440617 1.097323 0.252680 0.172 Uiso 0.64(2) 1 calc R U P A 1
H7A2 H -0.379900 1.248715 0.245682 0.172 Uiso 0.64(2) 1 calc R U P A 1
H7A3 H -0.352482 1.166392 0.344137 0.172 Uiso 0.64(2) 1 calc R U P A 1
C7B C -0.342(3) 1.147(3) 0.155(2) 0.092(10) Uani 0.36(2) 1 d . U P A 2
H7B1 H -0.343242 1.248570 0.152675 0.139 Uiso 0.36(2) 1 calc R U P A 2
H7B2 H -0.431243 1.112274 0.152854 0.139 Uiso 0.36(2) 1 calc R U P A 2
H7B3 H -0.308068 1.111096 0.100122 0.139 Uiso 0.36(2) 1 calc R U P A 2
C8 C 0.2062(8) 0.4155(11) 0.4397(7) 0.090(3) Uani 1 1 d . . . . .
H8 H 0.134772 0.472029 0.449251 0.108 Uiso 1 1 calc R U . . .
C9 C 0.2490(9) 0.3026(12) 0.4918(8) 0.094(3) Uani 1 1 d . . . . .
H9 H 0.213936 0.265783 0.543179 0.113 Uiso 1 1 calc R U . . .
C10 C 0.3698(6) 0.3356(8) 0.3818(7) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.435103 0.322958 0.344161 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4276(6) 0.1191(9) 0.4795(6) 0.063(2) Uani 1 1 d . . . . .
C12 C 0.3705(6) -0.0053(9) 0.4442(6) 0.072(2) Uani 1 1 d . . . . .
C13 C 0.5533(7) 0.1283(9) 0.5353(6) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.587229 0.215343 0.559202 0.084 Uiso 1 1 calc R U . . .
C14 C 0.2314(9) -0.0127(13) 0.3837(9) 0.121(4) Uani 1 1 d . . . . .
H14A H 0.209948 -0.109303 0.366188 0.182 Uiso 1 1 calc R U . . .
H14B H 0.167823 0.023530 0.420338 0.182 Uiso 1 1 calc R U . . .
H14C H 0.228057 0.043013 0.326248 0.182 Uiso 1 1 calc R U . . .
N1 N 0.2816(5) 0.4380(7) 0.3693(5) 0.0739(19) Uani 1 1 d . . . . .
N2 N 0.3545(5) 0.2510(7) 0.4556(5) 0.0671(18) Uani 1 1 d . . . . .
O1 O 0.1031(3) 0.7015(5) 0.2541(4) 0.0693(16) Uani 1 1 d . . . . .
O2 O -0.0053(4) 0.4988(6) 0.2525(5) 0.0802(18) Uani 1 1 d . . . . .
Co1 Co 0.250000 0.56519(14) 0.250000 0.0558(5) Uani 1 2 d S T P . .
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
C2 C1 C4 118.9(6) . .
C2 C1 C5 122.0(5) . .
C4 C1 C5 119.1(7) . .
C1 C2 C3 122.5(6) . .
C1 C2 H2 118.7 . .
C3 C2 H2 118.7 . .
C2 C3 C2 116.7(9) . 2_455
C2 C3 C6 121.7(4) . .
C2 C3 C6 121.7(4) 2_455 .
C1 C4 C1 120.6(9) 2_455 .
C1 C4 H4 119.7 2_455 .
C1 C4 H4 119.7 . .
O2 C5 O1 122.1(6) . .
O2 C5 C1 121.2(6) . .
O1 C5 C1 116.7(6) . .
C7A C6 C7A 132.0(18) . 2_455
C7A C6 C3 114.0(9) . .
C7A C6 C3 114.0(9) 2_455 .
C3 C6 C7B 107.7(11) . .
C7A C6 C7B 93.1(13) . 2_455
C7A C6 C7B 72.4(13) 2_455 2_455
C3 C6 C7B 107.7(11) . 2_455
C6 C7A H7A1 109.5 . .
C6 C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C6 C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C6 C7B H7B1 109.5 . .
C6 C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C6 C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C9 C8 N1 110.7(7) . .
C9 C8 H8 124.6 . .
N1 C8 H8 124.6 . .
C8 C9 N2 106.5(9) . .
C8 C9 H9 126.8 . .
N2 C9 H9 126.8 . .
N1 C10 N2 111.8(7) . .
N1 C10 H10 124.1 . .
N2 C10 H10 124.1 . .
C12 C11 C13 123.4(7) . .
C12 C11 N2 119.2(6) . .
C13 C11 N2 117.3(7) . .
C11 C12 C13 117.4(6) . 3_656
C11 C12 C14 122.4(7) . .
C13 C12 C14 120.2(8) 3_656 .
C11 C13 C12 119.2(8) . 3_656
C11 C13 H13 120.4 . .
C12 C13 H13 120.4 3_656 .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 N1 C8 104.3(7) . .
C10 N1 Co1 123.1(6) . .
C8 N1 Co1 131.2(5) . .
C10 N2 C9 106.7(7) . .
C10 N2 C11 124.1(6) . .
C9 N2 C11 128.6(8) . .
C5 O1 Co1 107.3(4) . .
O1 Co1 O1 98.9(3) 2 .
O1 Co1 N1 111.4(2) 2 2
O1 Co1 N1 113.7(2) . 2
O1 Co1 N1 113.7(2) 2 .
O1 Co1 N1 111.4(2) . .
N1 Co1 N1 107.9(4) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.379(9) .
C1 C4 1.391(7) .
C1 C5 1.487(8) .
C2 C3 1.395(8) .
C2 H2 0.9300 .
C3 C6 1.541(14) .
C4 H4 0.9300 .
C5 O2 1.226(9) .
C5 O1 1.296(8) .
C6 C7A 1.400(18) .
C6 C7A 1.400(18) 2_455
C6 C7B 1.56(3) .
C6 C7B 1.56(3) 2_455
C7A H7A1 0.9600 .
C7A H7A2 0.9600 .
C7A H7A3 0.9600 .
C7B H7B1 0.9600 .
C7B H7B2 0.9600 .
C7B H7B3 0.9600 .
C8 C9 1.322(13) .
C8 N1 1.375(12) .
C8 H8 0.9300 .
C9 N2 1.358(10) .
C9 H9 0.9300 .
C10 N1 1.308(9) .
C10 N2 1.341(10) .
C10 H10 0.9300 .
C11 C12 1.363(11) .
C11 C13 1.373(9) .
C11 N2 1.457(9) .
C12 C13 1.397(11) 3_656
C12 C14 1.511(10) .
C13 H13 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
N1 Co1 2.040(7) .
O1 Co1 1.979(4) .
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C4 C1 C2 C3 0.8(11) . . . .
C5 C1 C2 C3 179.4(6) . . . .
C1 C2 C3 C2 -0.4(5) . . . 2_455
C1 C2 C3 C6 179.6(5) . . . .
C2 C1 C4 C1 -0.4(5) . . . 2_455
C5 C1 C4 C1 -179.0(8) . . . 2_455
C2 C1 C5 O2 -178.3(8) . . . .
C4 C1 C5 O2 0.2(11) . . . .
C2 C1 C5 O1 -0.4(11) . . . .
C4 C1 C5 O1 178.2(6) . . . .
C2 C3 C6 C7A -162.8(10) . . . .
C2 C3 C6 C7A 17.2(10) 2_455 . . .
C2 C3 C6 C7A 17.2(10) . . . 2_455
C2 C3 C6 C7A -162.8(10) 2_455 . . 2_455
C2 C3 C6 C7B 119.0(12) . . . .
C2 C3 C6 C7B -61.0(12) 2_455 . . .
C2 C3 C6 C7B -61.0(12) . . . 2_455
C2 C3 C6 C7B 119.0(12) 2_455 . . 2_455
N1 C8 C9 N2 0.4(12) . . . .
C13 C11 C12 C13 -1.6(15) . . . 3_656
N2 C11 C12 C13 176.7(8) . . . 3_656
C13 C11 C12 C14 179.4(10) . . . .
N2 C11 C12 C14 -2.2(14) . . . .
C12 C11 C13 C12 1.7(15) . . . 3_656
N2 C11 C13 C12 -176.7(8) . . . 3_656
N2 C10 N1 C8 -0.2(9) . . . .
N2 C10 N1 Co1 -168.2(5) . . . .
C9 C8 N1 C10 -0.2(11) . . . .
C9 C8 N1 Co1 166.5(7) . . . .
N1 C10 N2 C9 0.4(10) . . . .
N1 C10 N2 C11 172.6(7) . . . .
C8 C9 N2 C10 -0.5(11) . . . .
C8 C9 N2 C11 -172.2(8) . . . .
C12 C11 N2 C10 -94.8(10) . . . .
C13 C11 N2 C10 83.7(10) . . . .
C12 C11 N2 C9 75.5(12) . . . .
C13 C11 N2 C9 -106.0(10) . . . .
O2 C5 O1 Co1 0.4(10) . . . .
C1 C5 O1 Co1 -177.5(5) . . . .
