Synthesis and characterization of N,N′,C-bound organotellurium(IV) and organomercury(II) derivatives
Singh, Puspendra; Gupta, Anand K.; Sharma, Sagar; Singh, Harkesh B.; Butcher, Ray J.; Inorganica Chimica Acta 483 (2018) 218–228; doi:10.1016/j.ica.2018.08.016

data_1563912
_publ_section_title
;
 Synthesis and characterization of N,N&#x2032;,C-bound organotellurium(IV)
 and organomercury(II) derivatives
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              218
_journal_page_last               228
_journal_paper_doi               10.1016/j.ica.2018.08.016
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C12 H19 Br Hg N2'
_chemical_formula_sum            'C12 H19 Br Hg N2'
_chemical_formula_weight         471.79
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 98.632(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2034(2)
_cell_length_b                   9.5432(2)
_cell_length_c                   14.4962(4)
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5012
_cell_measurement_theta_min      3.0809
_cell_volume                     1395.55(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4924
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.686
_diffrn_reflns_theta_min         4.968
_exptl_absorpt_coefficient_mu    22.941
_exptl_absorpt_correction_T_max  0.354
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.4876
_exptl_crystal_size_mid          0.3911
_exptl_crystal_size_min          0.0590
_refine_diff_density_max         1.257
_refine_diff_density_min         -2.101
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0371
_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/[\s^2^(Fo^2^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2487
_reflns_number_total             2809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-218.cif
_cod_data_source_block           32
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563912
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              31498
_shelx_hkl_checksum              91575