<i>β</i>-CsHg<sub>2</sub>I<sub>5</sub>, a compound with rare [Hg<sub>2</sub>I<sub>5</sub>] dimers and large optical anisotropy.
Kong, Yingying; Wang, Hongshan; Zhao, Wang; Sun, Qi; Li, Junjie; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12090–12097; doi:10.1039/d4dt01536c

data_7716478
_publ_section_title
;
 <i>&#x3b2;</i>-CsHg<sub>2</sub>I<sub>5</sub>, a compound with rare
 [Hg<sub>2</sub>I<sub>5</sub>] dimers and large optical anisotropy.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12090
_journal_page_last               12097
_journal_paper_doi               10.1039/d4dt01536c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cs Hg1.997 I5'
_chemical_formula_sum            'Cs Hg2 I5'
_chemical_formula_weight         1168.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2024-05-26
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2024-05-26 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.911(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0019(16)
_cell_length_b                   11.4545(14)
_cell_length_c                   19.067(3)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.197
_cell_volume                     2702.3(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71018
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.150
_exptl_absorpt_coefficient_mu    36.718
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1185 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.6411.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.745
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.867
_refine_diff_density_min         -2.285
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.000141(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         6199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+17.1844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5685
_reflns_number_total             6199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01536c2.cif
_cod_data_source_block           chi
_cod_depositor_comments
'Adding full bibliography for 7716477--7716478.cif.'
_cod_database_code               7716478
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.073
_shelx_estimated_absorpt_t_min   0.048
_olex2_refinement_description
;
;
_shelx_res_checksum              75473
_shelx_hkl_checksum              66745
_olex2_submission_special_instructions 'No special instructions were received'