The discovery of the N,N-dimethylthioformamidium ion. A structural study of {(CH3)2NCHSH}2[HfCl6] in solid state and solutionElectronic supplementary information (ESI) available: 7 tables and 5 figures of IR, EXAFS and X-ray data as described in the text. See http://www.rsc.org/suppdata/nj/b2/b210969g/
Hagfeldt, Camelia; Kessler, Vadim; Persson, Ingmar; New Journal of Chemistry 27 (2003) 850–; doi:10.1039/b210969g

data_7050503
_publ_section_title
;
 The discovery of the N,N-dimethylthioformamidium ion. A structural
 study of {(CH3)2NCHSH}2[HfCl6] in solid state and solutionElectronic
 supplementary information (ESI) available: 7 tables and 5 figures of
 IR, EXAFS and X-ray data as described in the text. See
 http://www.rsc.org/suppdata/nj/b2/b210969g/
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              850
_journal_paper_doi               10.1039/b210969g
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         ((CH3)2NCHSH)2(HfCl6(
_chemical_formula_sum            'C6 H16 Cl6 Hf N2 S2'
_chemical_formula_weight         571.52
_chemical_name_common
'N,N-Dimethylthioformamidium hexachlorohafniate(IV)'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.024(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0963(9)
_cell_length_b                   15.2585(17)
_cell_length_c                   8.2235(9)
_cell_measurement_reflns_used    '2695  (I>2s(I))'
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.67
_cell_volume                     934.98(18)
_computing_cell_refinement       'Bruker Saintplus'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saintplus'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker Smart CCD 1k'
_diffrn_measurement_method       'Bruker Smart'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5283
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    6.642
_exptl_absorpt_correction_T_max  0.5564
_exptl_absorpt_correction_T_min  0.2875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_meas      2.0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0060(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                1454
_reflns_number_total             2074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210969g.txt
_cod_data_source_block           hfdmtf0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7050503