Orientational ordering, tilting and lone-pair activity in the perovskite methylammonium tin bromide, CH~3~NH~3~SnBr~3~
Swainson, Ian; Chi, Lisheng; Her, Jae-Hyuk; Cranswick, Lachlan; Stephens, Peter; Winkler, Björn; Wilson, Daniel J.; Milman, Victor; Acta Crystallographica Section B 66 (2010) 422–429; doi:10.1107/S0108768110014734

data_2104791
_publ_section_title
;
 Orientational ordering, tilting and lone-pair activity in the
 perovskite methylammonium tin bromide, CH~3~NH~3~SnBr~3~
;
_journal_coeditor_code           KD5041
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              422
_journal_page_last               429
_journal_paper_doi               10.1107/S0108768110014734
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'C H6 Br3 N Sn'
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_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
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_audit_update_record
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05-11-21

2010-03-11 # Formatted by publCIF
;
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_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   5.89406(17)
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_cell_length_c                   8.24063(22)
_cell_measurement_temperature    215(1)
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_diffrn_measurement_device_type  X3B1
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_limit_h_max       5
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_pd_spec_mounting                '15 mm wide flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_plate
_refine_diff_density_max         1.53438
_refine_diff_density_min         -1.74319
_refine_ls_goodness_of_fit_all   2.011
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         275
_refine_ls_number_restraints     1
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_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
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_reflns_number_total             274
_cod_data_source_file            kd5041.cif
_cod_data_source_block           Synchr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        407.32(3)
_cod_database_code               2104791