Cs~5~Sn~9~(OH).4NH~3~
Friedrich, Ute; Korber, Nikolaus; Acta Crystallographica, Section E 70 (2014) i29–i29; doi:10.1107/S1600536814011817

data_2242286
_publ_contact_author_address
;
Institut f\"ur Anorganische Chemie
Universit\"at Regensburg
Universit\"atsstrasse 31
93053 Regensburg
Germany
;
_publ_contact_author_email       nikolaus.korber@chemie.uni-regensburg.de
_publ_contact_author_fax         '+49 (0)941 943 1812'
_publ_contact_author_name        'Nikolaus Korber'
_publ_contact_author_phone       '+49 (0)941 943 4448'
_publ_section_title
;
 Cs~5~Sn~9~(OH).4NH~3~
;
_journal_coeditor_code           RU2058
_journal_date_accepted           2014-05-21
_journal_date_recd_electronic    2014-04-25
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i29
_journal_page_last               i29
_journal_paper_category          QI
_journal_paper_doi               10.1107/S1600536814011817
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Cs5 Sn9 (O H), 4N H3'
_chemical_formula_moiety         'Sn9, (H O), 4(H3 N), 5(Cs)'
_chemical_formula_sum            'Cs5 H13 N4 O Sn9'
_chemical_formula_weight         1817.90
_chemical_name_systematic
;
Pentacaesium nonastannide hydroxide tetraammonia
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.09350(10)
_cell_length_b                   14.8256(2)
_cell_length_c                   20.0419(3)
_cell_measurement_reflns_used    21366
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.7829
_cell_measurement_theta_min      2.9239
_cell_volume                     2999.11(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2011)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
OLEX2.SOLVE (Bourhis <i>et al.</i>, 2014)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.9851
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova (single source at offset, Eos)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34752
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.930
_exptl_absorpt_coefficient_mu    13.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.026
_exptl_crystal_description       plate
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.612
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2458 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.037(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+0.8162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                5754
_reflns_number_total             5910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ru2058sup1.cf
_cod_data_source_block           I
_cod_database_code               2242286
_shelx_hkl_checksum              60859
_shelx_res_checksum              42030
_shelxl_version_number           .2013
_cod_database_fobs_code 2242286