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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/7/24/63/7246342.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_7246342
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         '2(C9 H8 N O), Br4 Cd'
_chemical_formula_sum            'C18 H16 Br4 Cd N2 O2'
_chemical_formula_weight         724.37
_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
_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                 92.280(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7785(6)
_cell_length_b                   8.5996(3)
_cell_length_c                   16.6373(7)
_cell_measurement_reflns_used    5189
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.8790
_cell_measurement_theta_min      3.6450
_cell_volume                     2255.71(15)
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8130
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         3.611
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_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    2.133
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0173
_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)+(0.0136P)²+2.5808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1775
_reflns_number_total             1988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00061c2.cif
_cod_data_source_block           mz1027
_cod_depositor_comments
'Adding full bibliography for 7246339--7246352.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246342
_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, 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
Cd1 Cd 0.500000 0.34864(3) 0.250000 0.01579(8) Uani 1 2 d S T P . .
Br1 Br 0.42452(2) 0.53857(3) 0.34489(2) 0.02480(8) Uani 1 1 d . . . . .
Br2 Br 0.38079(2) 0.18036(3) 0.18246(2) 0.01892(8) Uani 1 1 d . . . . .
O1 O 0.31318(11) 0.6056(2) 0.53056(11) 0.0227(4) Uani 1 1 d . . . . .
H1O H 0.329344 0.660298 0.570094 0.034 Uiso 1 1 calc R U . . .
N1 N 0.25178(13) 0.4080(2) 0.41902(12) 0.0165(5) Uani 1 1 d . . . . .
H1N H 0.300019 0.452837 0.410248 0.020 Uiso 1 1 d R U . . .
C1 C 0.22619(17) 0.3123(3) 0.36030(16) 0.0209(6) Uani 1 1 d . . . . .
H1 H 0.261178 0.294806 0.316030 0.025 Uiso 1 1 calc R U . . .
C2 C 0.14810(19) 0.2377(3) 0.36357(18) 0.0269(6) Uani 1 1 d . . . . .
H2 H 0.129665 0.168769 0.321804 0.032 Uiso 1 1 calc R U . . .
C3 C 0.09793(18) 0.2646(3) 0.42781(17) 0.0257(6) Uani 1 1 d . . . . .
H3 H 0.044743 0.213457 0.430345 0.031 Uiso 1 1 calc R U . . .
C4 C 0.12434(16) 0.3671(3) 0.48994(16) 0.0198(5) Uani 1 1 d . . . . .
C5 C 0.07522(17) 0.4021(3) 0.55737(17) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.021622 0.353929 0.563196 0.031 Uiso 1 1 calc R U . . .
C6 C 0.10575(18) 0.5055(3) 0.61380(17) 0.0266(6) Uani 1 1 d . . . . .
H6 H 0.072401 0.529498 0.658461 0.032 Uiso 1 1 calc R U . . .
C7 C 0.18528(18) 0.5773(3) 0.60741(17) 0.0242(6) Uani 1 1 d . . . . .
H7 H 0.204708 0.648599 0.647706 0.029 Uiso 1 1 calc R U . . .
C8 C 0.23509(16) 0.5458(3) 0.54381(16) 0.0183(5) Uani 1 1 d . . . . .
C9 C 0.20434(16) 0.4406(3) 0.48392(15) 0.0162(5) Uani 1 1 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
Br2 Cd1 Br2 112.171(15) . 2_655 ?
Br2 Cd1 Br1 105.806(8) . . ?
Br2 Cd1 Br1 115.487(9) 2_655 . ?
Br2 Cd1 Br1 115.488(9) . 2_655 ?
Br2 Cd1 Br1 105.805(8) 2_655 2_655 ?
Br1 Cd1 Br1 101.945(16) . 2_655 ?
C8 O1 H1O 109.5 . . ?
C1 N1 C9 123.2(2) . . ?
C1 N1 H1N 113.2 . . ?
C9 N1 H1N 123.4 . . ?
N1 C1 C2 120.0(3) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C9 117.7(2) . . ?
C3 C4 C5 123.8(2) . . ?
C9 C4 C5 118.5(2) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O1 C8 C7 127.0(3) . . ?
O1 C8 C9 114.5(2) . . ?
C7 C8 C9 118.6(2) . . ?
N1 C9 C8 120.2(2) . . ?
N1 C9 C4 118.8(2) . . ?
C8 C9 C4 121.0(2) . . ?
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
Cd1 Br2 2.5937(3) . ?
Cd1 Br2 2.5937(3) 2_655 ?
Cd1 Br1 2.5938(3) . ?
Cd1 Br1 2.5939(3) 2_655 ?
O1 C8 1.361(3) . ?
O1 H1O 0.8400 . ?
N1 C1 1.328(3) . ?
N1 C9 1.367(3) . ?
N1 H1N 0.8708 . ?
C1 C2 1.392(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.419(4) . ?
C4 C5 1.421(4) . ?
C5 C6 1.367(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(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
_geom_torsion_publ_flag
C9 N1 C1 C2 -1.0(4) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C9 -0.2(4) . . . . ?
C2 C3 C4 C5 179.0(3) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C9 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 O1 -179.4(2) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C1 N1 C9 C8 -179.0(2) . . . . ?
C1 N1 C9 C4 1.1(4) . . . . ?
O1 C8 C9 N1 -0.8(3) . . . . ?
C7 C8 C9 N1 179.1(2) . . . . ?
O1 C8 C9 C4 179.2(2) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C3 C4 C9 N1 -0.4(4) . . . . ?
C5 C4 C9 N1 -179.7(2) . . . . ?
C3 C4 C9 C8 179.7(2) . . . . ?
C5 C4 C9 C8 0.3(4) . . . . ?
