Trimethylammonium Tin Sulfide
Tan, K.; Ko, Y.; Parise, J. B.; Acta Crystallographica Section C 51 (1995) 398–401; doi:10.1107/S0108270194010437

data_2003225
_publ_section_title
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 Trimethylammonium Tin Sulfide
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              398
_journal_page_last               401
_journal_paper_doi               10.1107/S0108270194010437
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H20 N2 S7 Sn3, H1.44 O0.72'
_chemical_formula_sum            'C6 H21.44 N2 O0.72 S7 Sn3'
_chemical_formula_weight         713.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 108.28(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   22.965(3)
_cell_length_b                   13.196(3)
_cell_length_c                   15.823(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     4553.1(15)
_diffrn_measurement_device       Picker
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5321
_diffrn_reflns_theta_max         28.0
_diffrn_standards_decay_%        -25
_diffrn_standards_interval_count 20
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.89
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_description       pinacoids
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.65
_refine_diff_density_min         -1.06
_refine_ls_extinction_coef       0.54E-4(1)
_refine_ls_extinction_method     'isotropic secondary'
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    'H atoms were not located'
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4108
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(I) + 0.0009I^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          4111
_reflns_number_total             4281
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1180.cif
_cod_data_source_block           ab1180_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(I) +
0.0009I^2^]^1/2^' 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^(I) + 0.0009I^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003225