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#$Date: 2023-04-04 13:11:49 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246343.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_7246343
loop_
_publ_author_name
'Bogdan, Marta'
'Sierański, Tomasz'
'Świątkowski, Marcin'
'Trzęsowska-Kruszyńska, Agata'
_publ_section_title
;
 On structural factors determining the nature of the fluorescent
 properties of OIHMs based on 8-hydroxyquinoline
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1993
_journal_page_last               2002
_journal_paper_doi               10.1039/D3CE00061C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Cl3 Hg, C9 H8 N O, 2(H2 O)'
_chemical_formula_sum            'C9 H12 Cl3 Hg N O3'
_chemical_formula_weight         489.14
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-12-05 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.846(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7376(4)
_cell_length_b                   4.3663(2)
_cell_length_c                   22.5270(8)
_cell_measurement_reflns_used    7883
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.0050
_cell_measurement_theta_min      4.4690
_cell_volume                     1344.20(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics
;XP in SHELXTL (Sheldrick, 2008)
 ORTEP-3 W v. 1.062 (Farrugia 2012)
;
_computing_publication_material
;SHELXL-2018/1 (Sheldrick, 2018) and
 PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14421
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.011
_diffrn_reflns_theta_max         25.011
_diffrn_reflns_theta_min         3.637
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.040
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_description       stick
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.596
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+1.6707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2234
_reflns_number_total             2373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00061c2.cif
_cod_data_source_block           mz1008
_cod_depositor_comments
'Adding full bibliography for 7246339--7246352.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246343
_shelx_shelxl_version_number     2018/1
_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
Hg1 Hg 0.62604(2) -0.02361(2) 0.71545(2) 0.01331(5) Uani 1 1 d . . . . .
Cl1 Cl 0.56682(5) -0.03525(15) 0.61464(3) 0.01494(14) Uani 1 1 d . . . . .
Cl2 Cl 0.71288(5) -0.01010(15) 0.81136(3) 0.01620(15) Uani 1 1 d . . . . .
Cl3 Cl 0.50439(5) 0.47661(14) 0.74778(3) 0.01505(14) Uani 1 1 d . . . . .
N1 N 0.29879(16) 0.7046(5) 0.60323(10) 0.0119(5) Uani 1 1 d . . . . .
H1N H 0.283902 0.743627 0.640406 0.014 Uiso 1 1 d R U . . .
C1 C 0.3698(2) 0.5113(6) 0.59225(14) 0.0150(6) Uani 1 1 d . . . . .
H1 H 0.409888 0.422145 0.624551 0.018 Uiso 1 1 calc R U . . .
C2 C 0.3858(2) 0.4385(6) 0.53372(14) 0.0168(6) Uani 1 1 d . . . . .
H2 H 0.435801 0.297774 0.526077 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3286(2) 0.5724(6) 0.48725(13) 0.0143(6) Uani 1 1 d . . . . .
H3 H 0.339447 0.524212 0.447330 0.017 Uiso 1 1 calc R U . . .
C4 C 0.25377(19) 0.7809(6) 0.49810(13) 0.0123(6) Uani 1 1 d . . . . .
C5 C 0.1926(2) 0.9286(7) 0.45214(13) 0.0155(6) Uani 1 1 d . . . . .
H5 H 0.200818 0.891185 0.411409 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1213(2) 1.1265(7) 0.46735(13) 0.0160(6) Uani 1 1 d . . . . .
H6 H 0.079981 1.223394 0.436565 0.019 Uiso 1 1 calc R U . . .
C7 C 0.1080(2) 1.1894(6) 0.52728(13) 0.0158(6) Uani 1 1 d . . . . .
H7 H 0.058175 1.328046 0.536170 0.019 Uiso 1 1 calc R U . . .
C8 C 0.1661(2) 1.0528(6) 0.57312(13) 0.0146(6) Uani 1 1 d . . . . .
C9 C 0.23989(19) 0.8445(6) 0.55823(12) 0.0129(6) Uani 1 1 d . . . . .
O1 O 0.16154(15) 1.1008(5) 0.63201(9) 0.0178(4) Uani 1 1 d . . . . .
H1O H 0.115631 1.222542 0.636752 0.027 Uiso 1 1 calc R U . . .
O98 O 0.02314(16) 1.5037(4) 0.64612(10) 0.0197(5) Uani 1 1 d . . . . .
H98O H 0.014476 1.695462 0.659841 0.030 Uiso 1 1 d R U . . .
H98P H -0.021797 1.382988 0.663367 0.030 Uiso 1 1 d R U . . .
O99 O 0.29128(14) 0.7269(4) 0.72452(9) 0.0154(4) Uani 1 1 d . . . . .
H99O H 0.276201 0.916384 0.742040 0.023 Uiso 1 1 d R U . . .
H99P H 0.354301 0.696784 0.738841 0.023 Uiso 1 1 d R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
Cl1 Hg1 Cl2 170.10(2) . . ?
Cl1 Hg1 Cl3 94.34(2) . 1_545 ?
Cl2 Hg1 Cl3 92.27(2) . 1_545 ?
Cl1 Hg1 Cl3 96.23(2) . . ?
Cl2 Hg1 Cl3 90.10(2) . . ?
Cl3 Hg1 Cl3 98.24(2) 1_545 . ?
Hg1 Cl3 Hg1 98.24(2) 1_565 . ?
C1 N1 C9 122.1(3) . . ?
C1 N1 H1N 122.3 . . ?
C9 N1 H1N 115.5 . . ?
N1 C1 C2 120.6(3) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C9 117.6(3) . . ?
C3 C4 C5 123.6(3) . . ?
C9 C4 C5 118.8(3) . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O1 C8 C7 126.1(3) . . ?
O1 C8 C9 115.7(2) . . ?
C7 C8 C9 118.1(3) . . ?
N1 C9 C4 119.5(2) . . ?
N1 C9 C8 119.3(3) . . ?
C4 C9 C8 121.2(3) . . ?
C8 O1 H1O 109.5 . . ?
H98O O98 H98P 105.5 . . ?
H99O O99 H99P 102.7 . . ?
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
Hg1 Cl1 2.3336(7) . ?
Hg1 Cl2 2.3600(7) . ?
Hg1 Cl3 2.8866(7) 1_545 ?
Hg1 Cl3 2.8881(7) . ?
N1 C1 1.332(4) . ?
N1 C9 1.374(4) . ?
N1 H1N 0.8984 . ?
C1 C2 1.395(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.414(4) . ?
C4 C5 1.420(4) . ?
C5 C6 1.375(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(4) . ?
C7 H7 0.9500 . ?
C8 O1 1.351(4) . ?
C8 C9 1.428(4) . ?
O1 H1O 0.8400 . ?
O98 H98O 0.9045 . ?
O98 H98P 0.9268 . ?
O99 H99O 0.9487 . ?
O99 H99P 0.9022 . ?
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
_geom_torsion_publ_flag
C9 N1 C1 C2 -1.3(4) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C9 -0.4(4) . . . . ?
C2 C3 C4 C5 179.5(3) . . . . ?
C3 C4 C5 C6 179.6(3) . . . . ?
C9 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C6 C7 C8 O1 178.4(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C1 N1 C9 C4 0.6(4) . . . . ?
C1 N1 C9 C8 -179.1(2) . . . . ?
C3 C4 C9 N1 0.2(4) . . . . ?
C5 C4 C9 N1 -179.7(2) . . . . ?
C3 C4 C9 C8 179.9(2) . . . . ?
C5 C4 C9 C8 0.0(4) . . . . ?
O1 C8 C9 N1 1.3(4) . . . . ?
C7 C8 C9 N1 -179.9(2) . . . . ?
O1 C8 C9 C4 -178.4(2) . . . . ?
C7 C8 C9 C4 0.4(4) . . . . ?
