#------------------------------------------------------------------------------
#$Date: 2021-02-23 09:50:00 +0200 (Tue, 23 Feb 2021) $
#$Revision: 262145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560542.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_1560542
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         'C36 H36 Co N4 O8'
_chemical_formula_sum            'C36 H36 Co N4 O8'
_chemical_formula_weight         711.62
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 107.006(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.267(5)
_cell_length_b                   14.955(5)
_cell_length_c                   16.819(5)
_cell_measurement_reflns_used    14440
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      1.95
_cell_volume                     3672(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10165
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.949
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_correction_T_min  0.5869
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       prism
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0516
_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)+(0.0860P)²+3.5136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3029
_reflns_number_total             3797
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560542
_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
C1 C 0.60244(19) 0.43292(19) 0.57575(17) 0.0390(6) Uani 1 1 d . . . . .
H1 H 0.600384 0.494325 0.566645 0.047 Uiso 1 1 calc R U . . .
C2 C 0.60938(19) 0.37448(19) 0.51344(17) 0.0380(6) Uani 1 1 d . . . . .
C3 C 0.6117(2) 0.2827(2) 0.52712(18) 0.0420(6) Uani 1 1 d . . . . .
H3 H 0.615982 0.244184 0.484982 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6077(2) 0.2471(2) 0.60250(18) 0.0417(6) Uani 1 1 d . . . . .
C5 C 0.6018(2) 0.3075(2) 0.66413(18) 0.0435(7) Uani 1 1 d . . . . .
H5 H 0.599918 0.285450 0.715318 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5986(2) 0.3992(2) 0.65143(17) 0.0394(6) Uani 1 1 d . . . . .
C7 C 0.5912(2) 0.46178(19) 0.71893(17) 0.0392(6) Uani 1 1 d . . . . .
C8 C 0.61016(19) 0.4086(2) 0.43032(16) 0.0390(6) Uani 1 1 d . . . . .
C9 C 0.6093(3) 0.1462(2) 0.6188(2) 0.0552(8) Uani 1 1 d . . . . .
C10 C 0.6270(5) 0.0925(3) 0.5484(3) 0.1037(19) Uani 1 1 d . . . . .
H10A H 0.631613 0.030179 0.562844 0.156 Uiso 1 1 calc R U . . .
H10B H 0.683188 0.112054 0.539341 0.156 Uiso 1 1 calc R U . . .
H10C H 0.577385 0.101200 0.498606 0.156 Uiso 1 1 calc R U . . .
C11 C 0.6864(4) 0.1238(3) 0.6977(3) 0.0999(18) Uani 1 1 d . . . . .
H11A H 0.676270 0.154942 0.744185 0.150 Uiso 1 1 calc R U . . .
H11B H 0.744102 0.141872 0.690878 0.150 Uiso 1 1 calc R U . . .
H11C H 0.687177 0.060550 0.707663 0.150 Uiso 1 1 calc R U . . .
C12 C 0.5185(4) 0.1184(3) 0.6304(5) 0.111(2) Uani 1 1 d . . . . .
H12A H 0.505092 0.155544 0.671948 0.166 Uiso 1 1 calc R U . . .
H12B H 0.521840 0.057079 0.647917 0.166 Uiso 1 1 calc R U . . .
H12C H 0.470966 0.124975 0.578796 0.166 Uiso 1 1 calc R U . . .
C13 C 0.3768(2) 0.8077(2) 0.7659(2) 0.0543(8) Uani 1 1 d . . . . .
H13 H 0.381535 0.839134 0.719615 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3238(3) 0.8317(2) 0.8143(2) 0.0567(9) Uani 1 1 d . . . . .
H14 H 0.285880 0.881569 0.807617 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3967(2) 0.7084(2) 0.86078(18) 0.0416(6) Uani 1 1 d . . . . .
H15 H 0.417028 0.657918 0.893245 0.050 Uiso 1 1 calc R U . . .
C16 C 0.29325(19) 0.7597(2) 0.93915(17) 0.0388(6) Uani 1 1 d . . . . .
C17 C 0.2068(3) 0.7939(3) 0.9266(2) 0.0705(12) Uani 1 1 d . . . . .
H17 H 0.177638 0.823718 0.877468 0.085 Uiso 1 1 calc R U . . .
C18 C 0.1631(3) 0.7835(3) 0.9880(2) 0.0681(11) Uani 1 1 d . . . . .
H18 H 0.104233 0.805763 0.979582 0.082 Uiso 1 1 calc R U . . .
N1 N 0.42261(16) 0.72977(16) 0.79550(15) 0.0399(5) Uani 1 1 d . . . . .
N2 N 0.33727(16) 0.76784(17) 0.87523(15) 0.0403(5) Uani 1 1 d . . . . .
O1 O 0.56326(14) 0.53934(13) 0.69775(12) 0.0414(5) Uani 1 1 d . . . . .
O2 O 0.61399(18) 0.43242(15) 0.79201(13) 0.0580(6) Uani 1 1 d . . . . .
O3 O 0.62215(17) 0.49370(15) 0.42678(13) 0.0520(6) Uani 1 1 d D . . . .
O4 O 0.59823(14) 0.35717(14) 0.37115(12) 0.0434(5) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.63707(3) 0.750000 0.03184(17) Uani 1 2 d S T P . .
H3A H 0.626(3) 0.515(3) 0.3818(19) 0.103(17) Uiso 1 1 d 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
C6 C1 C2 119.7(3) . .
C6 C1 H1 120.1 . .
C2 C1 H1 120.1 . .
C3 C2 C1 119.9(3) . .
C3 C2 C8 119.1(2) . .
C1 C2 C8 120.9(3) . .
C2 C3 C4 121.5(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C3 C4 C5 117.2(3) . .
C3 C4 C9 122.4(3) . .
C5 C4 C9 120.3(3) . .
C6 C5 C4 122.1(3) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C1 C6 C5 119.5(3) . .
C1 C6 C7 120.0(3) . .
C5 C6 C7 120.5(2) . .
O1 C7 O2 125.2(3) . .
O1 C7 C6 117.2(2) . .
O2 C7 C6 117.5(3) . .
O4 C8 O3 124.7(3) . .
O4 C8 C2 120.4(3) . .
O3 C8 C2 114.9(2) . .
C12 C9 C10 109.5(4) . .
C12 C9 C4 109.0(3) . .
C10 C9 C4 112.3(3) . .
C12 C9 C11 109.2(4) . .
C10 C9 C11 107.0(4) . .
C4 C9 C11 109.8(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N1 109.7(3) . .
C14 C13 H13 125.1 . .
N1 C13 H13 125.1 . .
C13 C14 N2 106.2(3) . .
C13 C14 H14 126.9 . .
N2 C14 H14 126.9 . .
N1 C15 N2 112.1(3) . .
N1 C15 H15 124.0 . .
N2 C15 H15 124.0 . .
C18 C16 C17 120.4(3) 7_567 .
C18 C16 N2 120.0(3) 7_567 .
C17 C16 N2 119.6(3) . .
C16 C17 C18 119.5(3) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C16 C18 C17 120.1(3) 7_567 .
C16 C18 H18 119.9 7_567 .
C17 C18 H18 119.9 . .
C15 N1 C13 105.3(2) . .
C15 N1 Co1 118.9(2) . .
C13 N1 Co1 134.9(2) . .
C15 N2 C14 106.7(2) . .
C15 N2 C16 124.8(2) . .
C14 N2 C16 128.3(2) . .
C7 O1 Co1 133.79(17) . .
C8 O3 H3A 117(4) . .
C8 O4 Co1 129.78(19) . 5_666
O1 Co1 O1 90.86(11) 2_656 .
O1 Co1 N1 173.86(9) 2_656 2_656
O1 Co1 N1 85.98(9) . 2_656
O1 Co1 N1 85.98(9) 2_656 .
O1 Co1 N1 173.86(9) . .
N1 Co1 N1 97.64(13) 2_656 .
O1 Co1 O4 84.79(8) 2_656 6_566
O1 Co1 O4 98.45(8) . 6_566
N1 Co1 O4 90.46(9) 2_656 6_566
N1 Co1 O4 86.51(9) . 6_566
O1 Co1 O4 98.45(8) 2_656 5_666
O1 Co1 O4 84.79(8) . 5_666
N1 Co1 O4 86.51(9) 2_656 5_666
N1 Co1 O4 90.46(9) . 5_666
O4 Co1 O4 175.41(11) 6_566 5_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.386(4) .
C1 C2 1.392(4) .
C1 H1 0.9300 .
C2 C3 1.391(4) .
C2 C8 1.491(4) .
C3 C4 1.393(4) .
C3 H3 0.9300 .
C4 C5 1.398(4) .
C4 C9 1.532(4) .
C5 C6 1.387(4) .
C5 H5 0.9300 .
C6 C7 1.501(4) .
C7 O1 1.251(3) .
C7 O2 1.255(3) .
C8 O4 1.228(3) .
C8 O3 1.290(4) .
C9 C12 1.514(6) .
C9 C10 1.519(6) .
C9 C11 1.532(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.354(4) .
C13 N1 1.375(4) .
C13 H13 0.9300 .
C14 N2 1.372(4) .
C14 H14 0.9300 .
C15 N1 1.311(3) .
C15 N2 1.342(4) .
C15 H15 0.9300 .
C16 C18 1.373(4) 7_567
C16 C17 1.373(4) .
C16 N2 1.430(3) .
C17 C18 1.392(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
N1 Co1 2.105(2) .
O1 Co1 2.0827(19) .
O3 H3A 0.839(19) .
O4 Co1 2.150(2) 5_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.839(19) 1.67(2) 2.492(3) 168(5) 6_565
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
C6 C1 C2 C3 0.5(4) . . . .
C6 C1 C2 C8 177.7(3) . . . .
C1 C2 C3 C4 -0.4(4) . . . .
C8 C2 C3 C4 -177.6(3) . . . .
C2 C3 C4 C5 -0.3(4) . . . .
C2 C3 C4 C9 179.5(3) . . . .
C3 C4 C5 C6 0.9(5) . . . .
C9 C4 C5 C6 -178.9(3) . . . .
C2 C1 C6 C5 0.0(4) . . . .
C2 C1 C6 C7 180.0(3) . . . .
C4 C5 C6 C1 -0.8(5) . . . .
C4 C5 C6 C7 179.3(3) . . . .
C1 C6 C7 O1 19.6(4) . . . .
C5 C6 C7 O1 -160.5(3) . . . .
C1 C6 C7 O2 -160.0(3) . . . .
C5 C6 C7 O2 20.0(4) . . . .
C3 C2 C8 O4 11.5(4) . . . .
C1 C2 C8 O4 -165.7(3) . . . .
C3 C2 C8 O3 -169.8(3) . . . .
C1 C2 C8 O3 13.0(4) . . . .
C3 C4 C9 C12 -114.7(4) . . . .
C5 C4 C9 C12 65.1(5) . . . .
C3 C4 C9 C10 6.8(5) . . . .
C5 C4 C9 C10 -173.4(4) . . . .
C3 C4 C9 C11 125.8(4) . . . .
C5 C4 C9 C11 -54.4(5) . . . .
N1 C13 C14 N2 0.3(4) . . . .
C18 C16 C17 C18 -0.8(7) 7_567 . . .
N2 C16 C17 C18 178.1(4) . . . .
C16 C17 C18 C16 0.8(7) . . . 7_567
N2 C15 N1 C13 -0.2(4) . . . .
N2 C15 N1 Co1 -170.99(19) . . . .
C14 C13 N1 C15 0.0(4) . . . .
C14 C13 N1 Co1 168.5(3) . . . .
N1 C15 N2 C14 0.4(4) . . . .
N1 C15 N2 C16 176.3(3) . . . .
C13 C14 N2 C15 -0.4(4) . . . .
C13 C14 N2 C16 -176.2(3) . . . .
C18 C16 N2 C15 30.7(5) 7_567 . . .
C17 C16 N2 C15 -148.2(4) . . . .
C18 C16 N2 C14 -154.2(4) 7_567 . . .
C17 C16 N2 C14 26.8(5) . . . .
O2 C7 O1 Co1 -24.4(5) . . . .
C6 C7 O1 Co1 156.1(2) . . . .
O3 C8 O4 Co1 -53.2(4) . . . 5_666
C2 C8 O4 Co1 125.4(2) . . . 5_666
