#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:11:49 +0200 (Tue 04 de Apr de 2023) $
#$Revision: 282324 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/63/7246352.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_7246352
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), Cl4 Cd'
_chemical_formula_sum            'C18 H16 Cd Cl4 N2 O2'
_chemical_formula_weight         546.53
_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                 91.322(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2834(6)
_cell_length_b                   8.2421(4)
_cell_length_c                   16.5244(7)
_cell_measurement_reflns_used    5190
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.4620
_cell_measurement_theta_min      2.5280
_cell_volume                     2080.98(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7746
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.666
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0184
_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)+(0.0116P)²+2.6664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1650
_reflns_number_total             1840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00061c2.cif
_cod_data_source_block           mz1003_mo
_cod_depositor_comments
'Adding full bibliography for 7246339--7246352.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246352
_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 0.35684(3) 0.250000 0.01346(7) Uani 1 2 d S T P . .
Cl1 Cl 0.42462(3) 0.54442(7) 0.34091(3) 0.02034(13) Uani 1 1 d . . . . .
Cl2 Cl 0.38381(3) 0.19310(6) 0.18419(3) 0.01673(12) Uani 1 1 d . . . . .
C1 C 0.22779(13) 0.3273(3) 0.35569(13) 0.0176(4) Uani 1 1 d . . . . .
H1 H 0.263670 0.313470 0.310011 0.021 Uiso 1 1 calc R U . . .
N1 N 0.25503(11) 0.4195(2) 0.41664(10) 0.0143(4) Uani 1 1 d . . . . .
H1N H 0.305990 0.474386 0.410638 0.017 Uiso 1 1 d R U . . .
O1 O 0.32046(9) 0.61028(19) 0.53433(9) 0.0193(3) Uani 1 1 d . . . . .
H1O H 0.337646 0.660439 0.575997 0.029 Uiso 1 1 calc R U . . .
C2 C 0.14666(14) 0.2501(3) 0.35802(13) 0.0208(5) Uani 1 1 d . . . . .
H2 H 0.127151 0.183293 0.314361 0.025 Uiso 1 1 calc R U . . .
C3 C 0.09565(13) 0.2719(3) 0.42392(14) 0.0206(5) Uani 1 1 d . . . . .
H3 H 0.040299 0.219786 0.425781 0.025 Uiso 1 1 calc R U . . .
C6 C 0.10615(14) 0.5000(3) 0.61821(13) 0.0220(5) Uani 1 1 d . . . . .
H6 H 0.072000 0.520053 0.664471 0.026 Uiso 1 1 calc R U . . .
C5 C 0.07407(13) 0.3996(3) 0.55898(13) 0.0205(5) Uani 1 1 d . . . . .
H5 H 0.018565 0.349431 0.564457 0.025 Uiso 1 1 calc R U . . .
C4 C 0.12384(13) 0.3708(3) 0.48943(13) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.18873(14) 0.5747(3) 0.61247(13) 0.0196(5) Uani 1 1 d . . . . .
H7 H 0.209332 0.644449 0.654541 0.024 Uiso 1 1 calc R U . . .
C8 C 0.23942(13) 0.5474(3) 0.54661(13) 0.0160(4) Uani 1 1 d . . . . .
C9 C 0.20667(12) 0.4459(3) 0.48392(12) 0.0137(4) 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'
Cl Cl 0.1484 0.1585 '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
Cl1 Cd1 Cl1 102.14(3) . 2_655 ?
Cl1 Cd1 Cl2 114.685(17) . 2_655 ?
Cl1 Cd1 Cl2 105.716(17) 2_655 2_655 ?
Cl1 Cd1 Cl2 105.716(17) . . ?
Cl1 Cd1 Cl2 114.684(17) 2_655 . ?
Cl2 Cd1 Cl2 113.56(3) 2_655 . ?
N1 C1 C2 120.4(2) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 N1 C9 123.02(18) . . ?
C1 N1 H1N 117.3 . . ?
C9 N1 H1N 119.4 . . ?
C8 O1 H1O 109.5 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.13(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C5 C4 119.63(19) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C4 C9 118.6(2) . . ?
C5 C4 C3 124.02(19) . . ?
C9 C4 C3 117.41(19) . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O1 C8 C7 126.1(2) . . ?
O1 C8 C9 115.06(18) . . ?
C7 C8 C9 118.85(19) . . ?
N1 C9 C8 120.09(18) . . ?
N1 C9 C4 118.97(18) . . ?
C8 C9 C4 120.94(19) . . ?
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 Cl1 2.4605(5) . ?
Cd1 Cl1 2.4605(5) 2_655 ?
Cd1 Cl2 2.4633(5) 2_655 ?
Cd1 Cl2 2.4634(5) . ?
C1 N1 1.321(3) . ?
C1 C2 1.395(3) . ?
C1 H1 0.9500 . ?
N1 C9 1.367(3) . ?
N1 H1N 0.9082 . ?
O1 C8 1.362(2) . ?
O1 H1O 0.8400 . ?
C2 C3 1.366(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(3) . ?
C3 H3 0.9500 . ?
C6 C5 1.364(3) . ?
C6 C7 1.409(3) . ?
C6 H6 0.9500 . ?
C5 C4 1.413(3) . ?
C5 H5 0.9500 . ?
C4 C9 1.414(3) . ?
C7 C8 1.369(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(3) . ?
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
C2 C1 N1 C9 -0.6(3) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C7 C6 C5 C4 -0.8(3) . . . . ?
C6 C5 C4 C9 0.8(3) . . . . ?
C6 C5 C4 C3 -178.5(2) . . . . ?
C2 C3 C4 C5 179.4(2) . . . . ?
C2 C3 C4 C9 0.0(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C7 C8 O1 -179.11(19) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C1 N1 C9 C8 -179.35(19) . . . . ?
C1 N1 C9 C4 0.5(3) . . . . ?
O1 C8 C9 N1 -1.1(3) . . . . ?
C7 C8 C9 N1 178.52(19) . . . . ?
O1 C8 C9 C4 179.08(18) . . . . ?
C7 C8 C9 C4 -1.3(3) . . . . ?
C5 C4 C9 N1 -179.60(18) . . . . ?
C3 C4 C9 N1 -0.2(3) . . . . ?
C5 C4 C9 C8 0.2(3) . . . . ?
C3 C4 C9 C8 179.63(19) . . . . ?
