#------------------------------------------------------------------------------
#$Date: 2026-06-17 00:55:54 +0200 (Wed 17 de Jun de 2026) $
#$Revision: 306580 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721138.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_7721138
loop_
_publ_author_name
'Langwald, Jan'
'Burguera Piña, Sergi'
'Frontera, Antonio'
'Wickleder, Mathias Siegfried'
_publ_section_title
;
 Chalcogen Bonding vs. Weakly Coordinating Anions -- A Solid State Study
 on Halidoselenium Cations in an Oxoanionic Environment
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT01140C
_journal_year                    2026
_chemical_formula_moiety         'Cl2 O Se'
_chemical_formula_sum            'Cl2 O Se'
_chemical_formula_weight         165.86
_chemical_melting_point          ?
_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_primary     dual
_audit_creation_date             2025-12-15
_audit_creation_method
;FinalCif V156 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-12-17 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.249(2)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   19.6148(9)
_cell_length_b                   4.3852(2)
_cell_length_c                   28.1888(13)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.198
_cell_measurement_theta_min      2.723
_cell_volume                     2399.57(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation.type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39501
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         2.723
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.500
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.3013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1445 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.4036.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+11.9057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5184
_reflns_number_total             6087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01140c2.cif
_cod_data_source_block           mo_langwald_seocl2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7721138
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_min   0.056
_shelx_estimated_absorpt_t_max   0.420
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_olex2_refinement_description
;
;
_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
Se1 Se 0.13696(2) 0.23262(8) 0.54933(2) 0.02001(9) Uani 1 1 d . . . . .
Cl11 Cl 0.07078(6) 0.2317(3) 0.48082(4) 0.0360(3) Uani 1 1 d . . . . .
Cl12 Cl 0.05358(6) 0.2442(3) 0.59266(4) 0.0350(2) Uani 1 1 d . . . . .
O1 O 0.16813(14) 0.5745(6) 0.55385(10) 0.0234(6) Uani 1 1 d . . . . .
Se2 Se 0.24762(2) 0.73604(8) 0.64686(2) 0.02084(9) Uani 1 1 d . . . . .
Cl21 Cl 0.15229(6) 0.7313(3) 0.67784(4) 0.0356(2) Uani 1 1 d . . . . .
Cl22 Cl 0.31510(6) 0.7592(4) 0.71502(4) 0.0460(3) Uani 1 1 d . . . . .
O2 O 0.25070(17) 1.0766(6) 0.62578(11) 0.0294(7) Uani 1 1 d . . . . .
Se3 Se 0.37792(2) 0.23723(8) 0.58569(2) 0.02151(9) Uani 1 1 d . . . . .
Cl31 Cl 0.43855(7) 0.2318(3) 0.65621(4) 0.0418(3) Uani 1 1 d . . . . .
Cl32 Cl 0.46448(7) 0.2472(4) 0.54515(5) 0.0528(4) Uani 1 1 d . . . . .
O3 O 0.34815(15) 0.5810(7) 0.58075(12) 0.0298(7) Uani 1 1 d . . . . .
Se4 Se 0.26713(2) 0.73161(8) 0.48935(2) 0.02092(9) Uani 1 1 d . . . . .
Cl41 Cl 0.18611(6) 0.7165(3) 0.42781(4) 0.0327(2) Uani 1 1 d . . . . .
Cl42 Cl 0.35345(6) 0.7406(3) 0.44840(5) 0.0456(3) Uani 1 1 d . . . . .
O4 O 0.26386(17) 1.0779(6) 0.50835(10) 0.0286(6) Uani 1 1 d . . . . .
Se5 Se 0.68533(2) -0.06623(9) 0.70484(2) 0.02028(9) Uani 1 1 d . . . . .
Cl51 Cl 0.59428(5) -0.2396(3) 0.65882(4) 0.0344(2) Uani 1 1 d . . . . .
Cl52 Cl 0.75845(5) -0.2297(3) 0.65819(4) 0.0300(2) Uani 1 1 d . . . . .
O5 O 0.69492(14) -0.3108(7) 0.74787(10) 0.0249(6) Uani 1 1 d . . . . .
Se6 Se 0.57880(2) 0.45512(9) 0.78895(2) 0.02087(9) Uani 1 1 d . . . . .
Cl61 Cl 0.47302(5) 0.6090(3) 0.76864(4) 0.0342(2) Uani 1 1 d . . . . .
Cl62 Cl 0.56117(6) 0.2295(3) 0.85579(4) 0.0338(2) Uani 1 1 d . . . . .
O6 O 0.58585(16) 0.1761(7) 0.75361(11) 0.0309(7) 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
Cl Cl 0.1484 0.1585 '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'
Se Se -0.0929 2.2259 '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
Cl11 Se1 Cl12 95.61(4) . . ?
O1 Se1 Cl11 104.09(11) . . ?
O1 Se1 Cl12 103.89(10) . . ?
Cl22 Se2 Cl21 95.46(5) . . ?
O2 Se2 Cl21 103.70(12) . . ?
O2 Se2 Cl22 103.44(12) . . ?
Cl31 Se3 Cl32 96.61(6) . . ?
O3 Se3 Cl31 103.51(12) . . ?
O3 Se3 Cl32 103.61(12) . . ?
Cl41 Se4 Cl42 96.43(5) . . ?
O4 Se4 Cl41 103.50(12) . . ?
O4 Se4 Cl42 103.25(12) . . ?
Cl51 Se5 Cl52 94.54(4) . . ?
O5 Se5 Cl51 102.28(11) . . ?
O5 Se5 Cl52 102.57(11) . . ?
Cl61 Se6 Cl62 95.94(5) . . ?
O6 Se6 Cl61 103.76(12) . . ?
O6 Se6 Cl62 103.19(12) . . ?
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
Se1 Cl11 2.1670(11) . ?
Se1 Cl12 2.1777(11) . ?
Se1 O1 1.617(3) . ?
Se2 Cl21 2.1744(11) . ?
Se2 Cl22 2.1734(12) . ?
Se2 O2 1.612(3) . ?
Se3 Cl31 2.1651(12) . ?
Se3 Cl32 2.1788(13) . ?
Se3 O3 1.616(3) . ?
Se4 Cl41 2.1791(11) . ?
Se4 Cl42 2.1820(12) . ?
Se4 O4 1.614(3) . ?
Se5 Cl51 2.1876(11) . ?
Se5 Cl52 2.2001(10) . ?
Se5 O5 1.610(3) . ?
Se6 Cl61 2.1789(11) . ?
Se6 Cl62 2.1992(11) . ?
Se6 O6 1.596(3) . ?
