#------------------------------------------------------------------------------
#$Date: 2020-07-25 04:46:52 +0300 (Sat, 25 Jul 2020) $
#$Revision: 254569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240935.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_7240935
loop_
_publ_author_name
'Arici, Mürsel'
'Dikilitaş, Yakup Can'
'ERER, Hakan'
'Yesilel, Okan Zafer'
_publ_section_title
;
 Cobalt(II) and Zinc(II)-Coordination Polymers Constructed from
 Ether-Linked Tetracarboxylic Acid and Isomeric bis(imidazole) linkers:
 Luminescent Based Fe(III) Detection in Aqueous Media
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00732C
_journal_year                    2020
_chemical_formula_moiety         'C24 H20 Co N4 O5, 2(H2 O)'
_chemical_formula_sum            'C24 H24 Co N4 O7'
_chemical_formula_weight         539.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-07-19
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2020-07-19 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.892(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3011(6)
_cell_length_b                   17.7049(14)
_cell_length_c                   16.8818(14)
_cell_measurement_reflns_used    7675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.96
_cell_volume                     2444.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28322
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.959
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0938
_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)+16.2885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3759
_reflns_number_total             4939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00732c2.cif
_cod_data_source_block           cd294
_cod_database_code               7240935
_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+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_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 0.60416(9) 0.29085(5) 0.67550(5) 0.0266(2) Uani 1 1 d . . . . .
O5 O -0.2338(5) 0.4319(3) 0.4422(2) 0.0378(11) Uani 1 1 d . . . . .
O1 O 0.4286(5) 0.3112(3) 0.5845(3) 0.0422(12) Uani 1 1 d . . . . .
O3 O 0.0073(5) 0.2849(3) 0.2424(2) 0.0426(11) Uani 1 1 d . . . . .
O4 O 0.2650(5) 0.2686(3) 0.2950(3) 0.0463(13) Uani 1 1 d D . . . .
N3 N 0.6946(6) 0.3905(3) 0.7229(3) 0.0341(12) Uani 1 1 d . . . . .
O2 O 0.2678(6) 0.3709(3) 0.6567(3) 0.0575(15) Uani 1 1 d D . . . .
N1 N 0.7610(6) 0.2489(3) 0.6062(3) 0.0354(12) Uani 1 1 d . . . . .
N4 N 0.8718(7) 0.4739(3) 0.7812(3) 0.0427(14) Uani 1 1 d . . . . .
N2 N 0.9625(7) 0.1950(3) 0.5600(3) 0.0371(13) Uani 1 1 d . . . . .
C3 C 0.2091(7) 0.3238(3) 0.4454(3) 0.0267(13) Uani 1 1 d . . . . .
H3 H 0.3071 0.2986 0.4447 0.032 Uiso 1 1 calc R . . . .
C2 C 0.1761(7) 0.3537(3) 0.5165(3) 0.0256(12) Uani 1 1 d . . . . .
C4 C 0.0948(7) 0.3313(3) 0.3744(3) 0.0243(12) Uani 1 1 d . . . . .
C1 C 0.2986(8) 0.3452(4) 0.5935(4) 0.0335(14) Uani 1 1 d . . . . .
C8 C -0.0832(7) 0.3984(3) 0.4480(3) 0.0258(12) Uani 1 1 d . . . . .
C5 C 0.1264(7) 0.2933(4) 0.2994(3) 0.0298(13) Uani 1 1 d . . . . .
C10 C -0.4661(7) 0.4690(4) 0.4923(4) 0.0348(14) Uani 1 1 d . . . . .
H10 H -0.5329 0.4321 0.4645 0.042 Uiso 1 1 calc R . . . .
C6 C -0.0493(7) 0.3689(3) 0.3760(3) 0.0286(13) Uani 1 1 d . . . . .
H6 H -0.1247 0.3748 0.3288 0.034 Uiso 1 1 calc R . . . .
C7 C 0.0291(7) 0.3913(3) 0.5179(3) 0.0272(13) Uani 1 1 d . . . . .
H7 H 0.0070 0.4115 0.5658 0.033 Uiso 1 1 calc R . . . .
C9 C -0.2893(7) 0.4512(4) 0.5154(4) 0.0332(14) Uani 1 1 d . . . . .
H9A H -0.2300 0.4947 0.5405 0.040 Uiso 1 1 calc R . . . .
H9B H -0.2733 0.4092 0.5528 0.040 Uiso 1 1 calc R . . . .
O6 O 0.2114(9) 0.3159(5) 0.8049(4) 0.0871(19) Uani 1 1 d . . . . .
H6A H 0.2600 0.3377 0.7708 0.131 Uiso 1 1 d DG . . . .
H6B H 0.1609 0.2793 0.7791 0.131 Uiso 1 1 d G . . . .
C18 C 0.6206(8) 0.4599(4) 0.7198(4) 0.0420(17) Uani 1 1 d . . . . .
H18 H 0.5127 0.4699 0.6968 0.050 Uiso 1 1 calc R . . . .
C19 C 0.7287(9) 0.5114(4) 0.7555(4) 0.0451(17) Uani 1 1 d . . . . .
H19 H 0.7096 0.5626 0.7615 0.054 Uiso 1 1 calc R . . . .
C13 C 0.9041(8) 0.2183(4) 0.6259(4) 0.0432(16) Uani 1 1 d . . . . .
H13 H 0.9594 0.2130 0.6784 0.052 Uiso 1 1 calc R . . . .
C20 C 0.8458(8) 0.4013(4) 0.7606(4) 0.0425(17) Uani 1 1 d . . . . .
H20 H 0.9241 0.3634 0.7715 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7237(9) 0.2461(4) 0.5230(4) 0.0403(16) Uani 1 1 d . . . . .
H11 H 0.6282 0.2642 0.4919 0.048 Uiso 1 1 calc R . . . .
C22 C 1.0113(8) 0.5025(4) 0.9187(4) 0.0428(17) Uani 1 1 d . . . . .
C21 C 1.0216(9) 0.5042(5) 0.8301(5) 0.052(2) Uani 1 1 d . . . . .
H21A H 1.0380 0.5558 0.8140 0.063 Uiso 1 1 calc R . . . .
H21B H 1.1148 0.4746 0.8208 0.063 Uiso 1 1 calc R . . . .
C24 C 1.0404(10) 0.4370(4) 0.9617(5) 0.060(2) Uani 1 1 d . . . . .
H24 H 1.0681 0.3935 0.9361 0.072 Uiso 1 1 calc R . . . .
C12 C 0.8481(9) 0.2129(4) 0.4946(4) 0.0476(17) Uani 1 1 d . . . . .
H12 H 0.8547 0.2040 0.4410 0.057 Uiso 1 1 calc R . . . .
C23 C 0.9706(11) 0.5657(4) 0.9575(5) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.9501 0.6108 0.9293 0.073 Uiso 1 1 calc R . . . .
C15 C 1.0590(10) 0.0715(4) 0.5286(6) 0.061(2) Uani 1 1 d . . . . .
C14 C 1.1095(10) 0.1508(5) 0.5585(6) 0.066(2) Uani 1 1 d . . . . .
H14A H 1.1743 0.1483 0.6120 0.080 Uiso 1 1 calc R . . . .
H14B H 1.1750 0.1744 0.5229 0.080 Uiso 1 1 calc R . . . .
C17 C 1.0478(12) 0.0509(5) 0.4483(6) 0.075(3) Uani 1 1 d . . . . .
H17 H 1.0798 0.0854 0.4125 0.090 Uiso 1 1 calc R . . . .
C16 C 1.0101(12) 0.0200(5) 0.5805(6) 0.075(3) Uani 1 1 d . . . . .
H16 H 1.0154 0.0321 0.6345 0.090 Uiso 1 1 calc R . . . .
O7 O 0.5572(19) 0.3532(16) 0.3024(13) 0.0871(19) Uani 0.57(4) 1 d . . P A 1
H7A H 0.5740 0.3745 0.3481 0.131 Uiso 0.57(4) 1 d G . P A 1
H7B H 0.4614 0.3346 0.2935 0.131 Uiso 0.57(4) 1 d DG . P A 1
O7A O 0.569(3) 0.326(2) 0.3261(17) 0.0871(19) Uani 0.43(4) 1 d . . P A 2
H7AA H 0.6212 0.2950 0.3599 0.131 Uiso 0.43(4) 1 d G . P A 2
H7AB H 0.4718 0.3248 0.3361 0.131 Uiso 0.43(4) 1 d DG . P A 2
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
_geom_angle_publ_flag
O1 Co1 O3 104.35(19) . 4_666 ?
O1 Co1 N3 108.9(2) . . ?
O1 Co1 N1 94.6(2) . . ?
O3 Co1 N3 121.1(2) 4_666 . ?
O3 Co1 N1 115.9(2) 4_666 . ?
N3 Co1 N1 108.3(2) . . ?
C8 O5 C9 117.7(4) . . ?
C1 O1 Co1 121.8(4) . . ?
C5 O3 Co1 99.8(4) . 4_565 ?
C18 N3 Co1 129.2(4) . . ?
C20 N3 Co1 125.0(5) . . ?
C20 N3 C18 105.7(6) . . ?
C13 N1 Co1 130.9(5) . . ?
C13 N1 C11 106.2(6) . . ?
C11 N1 Co1 122.8(4) . . ?
C19 N4 C21 127.3(6) . . ?
C20 N4 C19 106.9(6) . . ?
C20 N4 C21 125.4(6) . . ?
C13 N2 C12 107.2(5) . . ?
C13 N2 C14 126.8(7) . . ?
C12 N2 C14 125.6(6) . . ?
C2 C3 C4 120.0(5) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 C7 120.2(5) . . ?
C7 C2 C1 119.6(5) . . ?
C3 C4 C5 119.3(5) . . ?
C6 C4 C3 119.6(5) . . ?
C6 C4 C5 120.9(5) . . ?
O1 C1 C2 113.9(5) . . ?
O2 C1 O1 126.1(6) . . ?
O2 C1 C2 120.0(6) . . ?
O5 C8 C6 114.6(5) . . ?
O5 C8 C7 125.1(5) . . ?
C7 C8 C6 120.3(5) . . ?
O3 C5 C4 118.0(5) . . ?
O4 C5 O3 121.6(5) . . ?
O4 C5 C4 120.4(5) . . ?
C10 C10 C9 125.2(8) 3_466 . ?
C4 C6 C8 120.3(5) . . ?
C8 C7 C2 119.6(5) . . ?
O5 C9 C10 105.9(5) . . ?
C19 C18 N3 109.3(6) . . ?
C18 C19 N4 106.9(6) . . ?
N1 C13 N2 111.1(6) . . ?
N3 C20 N4 111.2(6) . . ?
C12 C11 N1 109.0(6) . . ?
C24 C22 C21 120.4(7) . . ?
C23 C22 C21 121.2(7) . . ?
C23 C22 C24 118.4(7) . . ?
N4 C21 C22 111.2(6) . . ?
C22 C24 C23 121.0(7) . 3_767 ?
C11 C12 N2 106.5(6) . . ?
C22 C23 C24 120.6(7) . 3_767 ?
C17 C15 C14 122.2(8) . . ?
C16 C15 C14 119.6(9) . . ?
C16 C15 C17 118.0(8) . . ?
N2 C14 C15 108.5(7) . . ?
C15 C17 C16 122.4(8) . 3_756 ?
C15 C16 C17 119.7(9) . 3_756 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.960(4) . ?
Co1 O3 2.008(4) 4_666 ?
Co1 N3 2.027(5) . ?
Co1 N1 2.034(5) . ?
O5 C8 1.372(7) . ?
O5 C9 1.433(7) . ?
O1 C1 1.268(8) . ?
O3 Co1 2.008(4) 4_565 ?
O3 C5 1.264(7) . ?
O4 C5 1.244(7) . ?
N3 C18 1.371(8) . ?
N3 C20 1.321(8) . ?
O2 C1 1.227(8) . ?
N1 C13 1.296(8) . ?
N1 C11 1.386(8) . ?
N4 C19 1.365(9) . ?
N4 C20 1.340(9) . ?
N4 C21 1.471(8) . ?
N2 C13 1.352(8) . ?
N2 C12 1.364(9) . ?
N2 C14 1.452(9) . ?
C3 C2 1.381(8) . ?
C3 C4 1.401(7) . ?
C2 C1 1.514(8) . ?
C2 C7 1.393(8) . ?
C4 C5 1.497(8) . ?
C4 C6 1.373(8) . ?
C8 C6 1.396(8) . ?
C8 C7 1.378(8) . ?
C10 C10 1.281(12) 3_466 ?
C10 C9 1.486(8) . ?
C18 C19 1.346(10) . ?
C11 C12 1.345(10) . ?
C22 C21 1.513(10) . ?
C22 C24 1.368(10) . ?
C22 C23 1.367(10) . ?
C24 C23 1.384(11) 3_767 ?
C23 C24 1.384(11) 3_767 ?
C15 C14 1.526(12) . ?
C15 C17 1.390(12) . ?
C15 C16 1.374(11) . ?
C17 C16 1.401(12) 3_756 ?
C16 C17 1.401(12) 3_756 ?
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
O6 H6A O2 0.85 2.02 2.797(8) 150.7 .
O6 H6B O7A 0.85 2.21 2.82(3) 129.0 4_566
O7 H7B O4 0.85 2.01 2.84(2) 163.7 .
O7A H7AB O4 0.85 2.00 2.68(2) 136.3 .
