<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylguanidinium tetrachloroantimonate(III) at 295 and 92K
Bujak, Maciej; Osadczuk, Przemysław; Zaleski, Jacek; Acta Crystallographica Section C 55 (1999) 1443–1447; doi:10.1107/S0108270199008264

data_2008910
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylguanidinium
 tetrachloroantimonate(III) at 295 and 92K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1443
_journal_page_last               1447
_journal_paper_doi               10.1107/S0108270199008264
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C5 H14 N3) [Sb Cl4]'
_chemical_formula_sum            'C5 H14 Cl4 N3 Sb'
_chemical_formula_weight         379.74
_chemical_name_systematic
;
1,1,3,3--Tetramethylguanidinum tetrachloroantimonate(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.55(3)
_cell_angle_beta                 104.51(3)
_cell_angle_gamma                103.52(3)
_cell_formula_units_Z            2
_cell_length_a                   7.873(2)
_cell_length_b                   8.985(2)
_cell_length_c                   10.412(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7
_cell_volume                     666.6(3)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1996)'
_computing_data_reduction        'KM-4 Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELX97
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w-\q
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5177
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.838
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      1.880(10)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       irregular
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.663
_refine_ls_extinction_coef       0.258(8)
_refine_ls_extinction_method     SHELX97
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.035
_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^)+(0.0326P)^2^+2.2466P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                2307
_reflns_number_total             2612
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1040.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0326P)^2^+2.2466P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0326P)^2^+2.2466P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008910