Methylammonium antimony sulfide
Lees, Rachel J. E.; Powell, Anthony V.; Chippindale, Ann M.; Acta Crystallographica Section C 61 (2005) m516–m518; doi:10.1107/S0108270105032361

data_2015112
_publ_section_title
;
 Methylammonium antimony sulfide
;
_journal_coeditor_code           BG1018
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m516
_journal_page_last               m518
_journal_paper_doi               10.1107/S0108270105032361
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[C H3 N H3]2 Sb8 S12 (S2)'
_chemical_formula_moiety         'S7 Sb4, C1 H6 N1'
_chemical_formula_sum            'C H6 N S7 Sb4'
_chemical_formula_weight         743.60
_chemical_name_systematic
;
Bis(methylammonium) octaantimony(III) dodecasulfide persulfide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.034(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0984(9)
_cell_length_b                   25.139(3)
_cell_length_c                   7.9370(10)
_cell_measurement_reflns_used    4140
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.620
_cell_volume                     1405.7(3)
_computing_cell_refinement       APEX-2
_computing_data_collection       'APEX-2 (Bruker, 2005)'
_computing_data_reduction        APEX-2
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker--Nonius Apex-2 CCD area-detector diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            47592
_diffrn_reflns_theta_full        30.194
_diffrn_reflns_theta_max         30.194
_diffrn_reflns_theta_min         1.620
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.605
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    3.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1340.000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3187
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Weighting scheme: Chebychev polynomial  (Watkin, 1994), [weight] =
1/[0.562T~0~(x) + 0.144T~1~(x) + 0.274T~3~(x)], where x = F/F~max~;  W =
[weight][1-(\DF/6\sF)^2^]^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0300
_refine_ls_wR_factor_gt          0.0272
_refine_ls_wR_factor_ref         0.0272
_reflns_number_gt                3187
_reflns_number_total             4143
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bg1018.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1405.6(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015112
_cod_database_fobs_code          2015112