Cadmium complexes bearing (Me2)N^E^O(-) (E = S, Se) organochalcogenoalkoxides and their zinc and mercury analogues.
Pop, Alexandra; Bellini, Clément; Şuteu, Răzvan; Dorcet, Vincent; Roisnel, Thierry; Carpentier, Jean-François; Silvestru, Anca; Sarazin, Yann; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3179–3191; doi:10.1039/c7dt00279c

data_7042078
_publ_section_title
;
 Cadmium complexes bearing (Me2)N^E^O(-) (E = S, Se)
 organochalcogenoalkoxides and their zinc and mercury analogues.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3179
_journal_page_last               3191
_journal_paper_doi               10.1039/c7dt00279c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C19 H19 F6 Hg N O S'
_chemical_formula_sum            'C19 H19 F6 Hg N O S'
_chemical_formula_weight         624.00
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-22 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                74.157(6)
_cell_angle_beta                 85.854(6)
_cell_angle_gamma                78.605(5)
_cell_formula_units_Z            2
_cell_length_a                   5.5944(19)
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_cell_length_c                   17.803(6)
_cell_measurement_reflns_used    2391
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      2.64
_cell_volume                     1043.6(6)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
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_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         24.999
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_exptl_absorpt_coefficient_mu    7.536
_exptl_absorpt_correction_T_max  0.361
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_diff_density_max         0.830
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_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0038P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2485
_reflns_number_total             3670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00279c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7042078--7042085.cif.'
_cod_database_code               7042078
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.361
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