Mercury(II) halide complex of cis-[( t BuNH)(Se)P(μ-N t Bu)2P(Se)(NH t Bu)]
Selby-Karney, Troy; Sampath, Kalpana; Arumugam, Kuppuswamy; Chandrasekaran, Chandru P.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1142–1145; doi:10.1107/S205698902400937X

data_2023279
_publ_section_title
;
 Mercury(II) halide complex of cis-[( t BuNH)(Se)P(\m-N t Bu)2P(Se)(NH t
 Bu)]
;
_journal_coeditor_code           EV2009
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1142
_journal_page_last               1145
_journal_paper_doi               10.1107/S205698902400937X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Hg I2 (C16 H38 N4 P2 Se2)], C3 H7 N O'
_chemical_formula_moiety         'C16 H38 Hg I2 N4 P2 Se2, C3 H7 N O'
_chemical_formula_sum            'C19 H45 Hg I2 N5 O P2 Se2'
_chemical_formula_weight         1033.85
_chemical_name_systematic
;[1,3-Di-<i>tert</i>-butyl-2,4-bis(<i>tert</i>-butylamino)-1,3,2\l^5^,4\l^5^-diazadiphosphetidine-2,4-diselone-\k^2^<i>Se</i>,<i>Se</i>']diiodidomercury(II)
<i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_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_hydrogens   mixed
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;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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;
SAINT (Bruker, 2016)
;
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APEX2 (Bruker, 2016)
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SAINT (Bruker, 2016)
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Mercury 4.0 (Macrae <i>et al.</i>,  2020)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2019/1</i>  (Sheldrick, 2015b)
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;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.034
_diffrn_reflns_theta_min         2.548
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_exptl_absorpt_correction_type   multi-scan
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_F_000             1944
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/1</i>  (Sheldrick, 2015b)
;
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0325P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                6956
_reflns_number_total             9576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ev2009.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023279.cif.'
_cod_database_code               2023279
_shelx_estimated_absorpt_t_min   0.087
_shelx_estimated_absorpt_t_max   0.204
_shelx_hkl_checksum              60615
_shelx_res_checksum              10849