#------------------------------------------------------------------------------
#$Date: 2020-07-25 04:46:52 +0300 (Sat, 25 Jul 2020) $
#$Revision: 254569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240933.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_7240933
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, H2 O'
_chemical_formula_sum            'C24 H22 Co N4 O6'
_chemical_formula_weight         521.38
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-05
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2020-07-05 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.034(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1544(2)
_cell_length_b                   16.2063(3)
_cell_length_c                   17.1591(4)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0180
_cell_measurement_theta_min      3.4610
_cell_volume                     2245.36(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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_detector_area_resol_mean 16.0454
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31732
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.744
_diffrn_reflns_theta_min         3.465
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+2.3305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4289
_reflns_number_total             5400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00732c2.cif
_cod_data_source_block           cd212
_cod_database_code               7240933
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C9(H9A,H9B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C11(H11), C20(H20), C24(H24), C13(H13), C23(H23),
 C10(H10), C16(H16), C12(H12), C18(H18), C17(H17), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.38713(4) 0.30762(2) 0.28131(2) 0.02463(11) Uani 1 1 d . . . . .
O1 O 0.5572(2) 0.31312(11) 0.37373(10) 0.0340(4) Uani 1 1 d . . . . .
O4 O 0.9850(2) 0.26149(12) 0.70447(11) 0.0379(4) Uani 1 1 d . . . . .
O5 O 1.2357(2) 0.42988(13) 0.51443(11) 0.0387(5) Uani 1 1 d . . . . .
O3 O 0.7274(2) 0.23914(13) 0.65371(11) 0.0407(5) Uani 1 1 d . . . . .
O2 O 0.7115(2) 0.39602(14) 0.31076(11) 0.0459(5) Uani 1 1 d . . . . .
N1 N 0.2789(3) 0.41782(13) 0.25365(12) 0.0314(5) Uani 1 1 d . . . . .
N4 N -0.2823(2) 0.25408(12) -0.16223(13) 0.0284(4) Uani 1 1 d . . . . .
N2 N 0.0763(3) 0.50802(13) 0.23354(13) 0.0319(5) Uani 1 1 d . . . . .
N3 N -0.3810(3) 0.31796(14) -0.06568(14) 0.0369(5) Uani 1 1 d . . . . .
C4 C 0.8977(3) 0.31427(14) 0.57637(14) 0.0251(5) Uani 1 1 d . . . . .
C7 C 0.9654(3) 0.39494(15) 0.44137(14) 0.0266(5) Uani 1 1 d . . . . .
H7 H 0.9881 0.4221 0.3964 0.032 Uiso 1 1 calc R . . . .
C2 C 0.8138(3) 0.35477(14) 0.44181(13) 0.0242(5) Uani 1 1 d . . . . .
C3 C 0.7811(3) 0.31420(14) 0.50903(14) 0.0252(5) Uani 1 1 d . . . . .
H3 H 0.6809 0.2869 0.5091 0.030 Uiso 1 1 calc R . . . .
C8 C 0.8655(3) 0.26899(15) 0.64865(14) 0.0285(5) Uani 1 1 d . . . . .
C6 C 1.0822(3) 0.39390(15) 0.50889(14) 0.0262(5) Uani 1 1 d . . . . .
C5 C 1.0479(3) 0.35418(15) 0.57621(14) 0.0279(5) Uani 1 1 d . . . . .
H5 H 1.1258 0.3543 0.6213 0.034 Uiso 1 1 calc R . . . .
C1 C 0.6870(3) 0.35591(16) 0.36885(14) 0.0289(5) Uani 1 1 d . . . . .
C11 C 0.3445(3) 0.49583(16) 0.25451(16) 0.0361(6) Uani 1 1 d . . . . .
H11 H 0.4569 0.5083 0.2624 0.043 Uiso 1 1 calc R . . . .
C20 C -0.2432(3) 0.45156(16) 0.10782(16) 0.0333(6) Uani 1 1 d . . . . .
H20 H -0.2633 0.4148 0.1470 0.040 Uiso 1 1 calc R . . . .
C19 C -0.2979(3) 0.43234(16) 0.02967(16) 0.0335(6) Uani 1 1 d . . . . .
C15 C -0.1590(3) 0.52450(15) 0.12866(16) 0.0305(5) Uani 1 1 d . . . . .
C24 C -0.2527(3) 0.27680(16) -0.08785(16) 0.0319(6) Uani 1 1 d . . . . .
H24 H -0.1548 0.2656 -0.0548 0.038 Uiso 1 1 calc R . . . .
C13 C 0.1167(3) 0.42797(16) 0.24048(16) 0.0358(6) Uani 1 1 d . . . . .
H13 H 0.0403 0.3850 0.2365 0.043 Uiso 1 1 calc R . . . .
C23 C -0.4398(3) 0.28179(17) -0.18924(17) 0.0358(6) Uani 1 1 d . . . . .
H23 H -0.4951 0.2744 -0.2399 0.043 Uiso 1 1 calc R . . . .
C10 C 1.4573(3) 0.50104(18) 0.46594(16) 0.0376(6) Uani 1 1 d . . . . .
H10 H 1.5044 0.5248 0.4250 0.045 Uiso 1 1 calc R . . . .
C14 C -0.0931(3) 0.54097(17) 0.21408(16) 0.0361(6) Uani 1 1 d . . . . .
H14A H -0.0924 0.5999 0.2239 0.043 Uiso 1 1 calc R . . . .
H14B H -0.1650 0.5152 0.2475 0.043 Uiso 1 1 calc R . . . .
C16 C -0.1312(3) 0.57977(17) 0.06989(17) 0.0373(6) Uani 1 1 d . . . . .
H16 H -0.0756 0.6290 0.0830 0.045 Uiso 1 1 calc R . . . .
C12 C 0.2215(3) 0.55146(17) 0.24220(17) 0.0378(6) Uani 1 1 d . . . . .
H12 H 0.2329 0.6085 0.2400 0.045 Uiso 1 1 calc R . . . .
C18 C -0.2696(3) 0.48806(18) -0.02829(17) 0.0397(6) Uani 1 1 d . . . . .
H18 H -0.3064 0.4763 -0.0809 0.048 Uiso 1 1 calc R . . . .
C17 C -0.1864(4) 0.56141(18) -0.00805(18) 0.0415(7) Uani 1 1 d . . . . .
H17 H -0.1677 0.5985 -0.0472 0.050 Uiso 1 1 calc R . . . .
C22 C -0.5010(3) 0.32150(18) -0.13019(19) 0.0419(7) Uani 1 1 d . . . . .
H22 H -0.6044 0.3464 -0.1328 0.050 Uiso 1 1 calc R . . . .
C9 C 1.2825(3) 0.46675(19) 0.44803(16) 0.0385(6) Uani 1 1 d . . . . .
H9A H 1.2062 0.5111 0.4305 0.046 Uiso 1 1 calc R . . . .
H9B H 1.2778 0.4265 0.4060 0.046 Uiso 1 1 calc R . . . .
C21 C -0.3908(4) 0.35165(19) 0.01297(19) 0.0443(7) Uani 1 1 d . . . . .
H21A H -0.3465 0.3113 0.0521 0.053 Uiso 1 1 calc R . . . .
H21B H -0.5063 0.3603 0.0185 0.053 Uiso 1 1 calc R . . . .
O6 O 0.4112(4) 0.2759(3) 0.5932(3) 0.1187(14) Uani 1 1 d . . . . .
H6A H 0.5130 0.2732 0.6123 0.178 Uiso 1 1 d G . . . .
H6B H 0.3888 0.3244 0.5761 0.178 Uiso 1 1 d G . . . .
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 O4 105.03(8) . 4_565 ?
O1 Co1 N1 112.77(8) . . ?
O1 Co1 N4 95.00(8) . 4_666 ?
O4 Co1 N1 123.18(9) 4_565 . ?
O4 Co1 N4 113.50(9) 4_565 4_666 ?
N1 Co1 N4 103.92(9) . 4_666 ?
C1 O1 Co1 118.11(16) . . ?
C8 O4 Co1 102.57(16) . 4_666 ?
C6 O5 C9 118.7(2) . . ?
C11 N1 Co1 130.96(18) . . ?
C13 N1 Co1 123.02(18) . . ?
C13 N1 C11 105.5(2) . . ?
C24 N4 Co1 123.25(17) . 4_565 ?
C24 N4 C23 105.7(2) . . ?
C23 N4 Co1 131.03(18) . 4_565 ?
C13 N2 C14 125.6(2) . . ?
C13 N2 C12 106.9(2) . . ?
C12 N2 C14 127.4(2) . . ?
C24 N3 C22 106.8(2) . . ?
C24 N3 C21 126.2(2) . . ?
C22 N3 C21 127.0(2) . . ?
C3 C4 C8 120.7(2) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 C8 119.2(2) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C2 119.5(2) . . ?
C7 C2 C1 119.6(2) . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
O4 C8 C4 117.8(2) . . ?
O3 C8 O4 121.1(2) . . ?
O3 C8 C4 121.1(2) . . ?
O5 C6 C7 124.3(2) . . ?
O5 C6 C5 115.4(2) . . ?
C5 C6 C7 120.4(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
O1 C1 C2 114.6(2) . . ?
O2 C1 O1 124.7(2) . . ?
O2 C1 C2 120.6(2) . . ?
N1 C11 H11 125.2 . . ?
C12 C11 N1 109.6(2) . . ?
C12 C11 H11 125.2 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C15 121.4(3) . . ?
C15 C20 H20 119.3 . . ?
C20 C19 C21 117.4(3) . . ?
C18 C19 C20 118.9(2) . . ?
C18 C19 C21 123.7(3) . . ?
C20 C15 C14 119.7(2) . . ?
C20 C15 C16 119.1(2) . . ?
C16 C15 C14 121.1(2) . . ?
N4 C24 N3 111.7(2) . . ?
N4 C24 H24 124.2 . . ?
N3 C24 H24 124.2 . . ?
N1 C13 N2 111.3(2) . . ?
N1 C13 H13 124.3 . . ?
N2 C13 H13 124.3 . . ?
N4 C23 H23 125.5 . . ?
C22 C23 N4 109.1(2) . . ?
C22 C23 H23 125.5 . . ?
C10 C10 H10 118.2 3_866 . ?
C10 C10 C9 123.5(4) 3_866 . ?
C9 C10 H10 118.2 . . ?
N2 C14 C15 110.5(2) . . ?
N2 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
N2 C12 H12 126.6 . . ?
C11 C12 N2 106.7(2) . . ?
C11 C12 H12 126.6 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N3 C22 H22 126.6 . . ?
C23 C22 N3 106.7(2) . . ?
C23 C22 H22 126.6 . . ?
O5 C9 C10 110.5(2) . . ?
O5 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N3 C21 C19 113.8(2) . . ?
N3 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C19 C21 H21A 108.8 . . ?
C19 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
H6A O6 H6B 109.5 . . ?
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 1.9572(17) . ?
Co1 O4 1.9810(19) 4_565 ?
Co1 N1 2.019(2) . ?
Co1 N4 2.055(2) 4_666 ?
O1 C1 1.278(3) . ?
O4 Co1 1.9809(19) 4_666 ?
O4 C8 1.273(3) . ?
O5 C6 1.372(3) . ?
O5 C9 1.387(3) . ?
O3 C8 1.240(3) . ?
O2 C1 1.229(3) . ?
N1 C11 1.372(3) . ?
N1 C13 1.320(3) . ?
N4 Co1 2.055(2) 4_565 ?
N4 C24 1.318(3) . ?
N4 C23 1.378(3) . ?
N2 C13 1.340(3) . ?
N2 C14 1.475(3) . ?
N2 C12 1.368(3) . ?
N3 C24 1.340(3) . ?
N3 C22 1.373(4) . ?
N3 C21 1.468(4) . ?
C4 C3 1.390(3) . ?
C4 C8 1.496(3) . ?
C4 C5 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C2 1.398(3) . ?
C7 C6 1.393(3) . ?
C2 C3 1.385(3) . ?
C2 C1 1.508(3) . ?
C3 H3 0.9300 . ?
C6 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.343(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.388(4) . ?
C20 C15 1.388(4) . ?
C19 C18 1.386(4) . ?
C19 C21 1.518(4) . ?
C15 C14 1.513(4) . ?
C15 C16 1.391(4) . ?
C24 H24 0.9300 . ?
C13 H13 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.353(4) . ?
C10 C10 1.275(5) 3_866 ?
C10 H10 0.9300 . ?
C10 C9 1.521(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.382(4) . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.388(4) . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
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 O3 0.85 1.88 2.708(4) 165.9 .
