<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_7716477
_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 Hg2 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'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-26 deposited with the CCDC.	2024-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.073(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8094(14)
_cell_length_b                   11.4931(17)
_cell_length_c                   14.075(2)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.645
_cell_measurement_theta_min      2.330
_cell_volume                     1362.3(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (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 0.947
_diffrn_measured_fraction_theta_max 0.949
_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  0.0646
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6897
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         2.331
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.418
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.6596.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.698
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.992
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+43.0773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1927
_reflns_number_total             2962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01536c2.cif
_cod_data_source_block           2222
_cod_depositor_comments
'Adding full bibliography for 7716477--7716478.cif.'
_cod_database_code               7716477
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.108
_shelx_estimated_absorpt_t_min   0.044
_olex2_refinement_description
;
1. Others
 Fixed Sof: Hg1(0.5) Hg2(0.5) Hg3(0.5) Hg4(0.5)
;
_shelx_res_checksum              54540
_shelx_hkl_checksum              20851
_olex2_submission_special_instructions 'No special instructions were received'