Bis(2-amino-2-thiazolinium) dichromate(VI)
Sieroń, Lesław; Acta Crystallographica Section E 63 (2007) m2068–m2068; doi:10.1107/S1600536807032023

data_2214762
_publ_section_title
;
 Bis(2-amino-2-thiazolinium) dichromate(VI)
;
_journal_coeditor_code           IS2186
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2068
_journal_page_last               m2068
_journal_paper_doi               10.1107/S1600536807032023
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C3 H7 N2 S)2 [Cr2 O7]'
_chemical_formula_moiety         '2(C3 H7 N2 S +), Cr2 O7 2-'
_chemical_formula_sum            'C6 H14 Cr2 N4 O7 S2'
_chemical_formula_weight         422.35
_chemical_name_systematic        'Bis(2-amino-2-thiazolinium) dichromate(VI)'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.065(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.03040(10)
_cell_length_b                   6.53320(10)
_cell_length_c                   14.1019(2)
_cell_measurement_reflns_used    8378
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     736.956(18)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'SHELXTL and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.009
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9894
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.82
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Oxford Diffraction, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.314
_refine_ls_extinction_coef       0.0186(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.3039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                1604
_reflns_number_total             1708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2186.cif
_cod_data_source_block           I
_cod_original_cell_volume        736.96(2)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2214762
_cod_database_fobs_code          2214762