Cs1‒xSn1‒xBi9+xSe15 and Cs1.5‒3xBi9.5+xSe15: members of the homologous superseries Am[M1+lSe2+l]2m[M1+2l+nSe3+3l+n] (A = alkali metal, M = Sn and Bi) allowing structural evolution in three different dimensions
Mrotzek, Antje; Iordanidis, Lykourgos; Kanatzidis, Mercouri G.; Chemical Communications  (2001) 1648–; doi:10.1039/b103870m

data_7115034
_publ_section_title
;
 Cs1--xSn1--xBi9+xSe15 and Cs1.5--3xBi9.5+xSe15: members of the homologous
 superseries Am[M1+lSe2+l]2m[M1+2l+nSe3+3l+n] (A = alkali metal, M = Sn
 and Bi) allowing structural evolution in three different dimensions
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1648
_journal_paper_doi               10.1039/b103870m
_journal_year                    2001
_chemical_formula_sum            'Bi9.32 Cs0.68 Se15 Sn0.68'
_chemical_formula_weight         3303.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.346(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.287(8)
_cell_length_b                   4.1162(12)
_cell_length_c                   14.004(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1530.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4760
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    72.544
_exptl_crystal_density_diffrn    7.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2710
_refine_diff_density_max         3.843
_refine_diff_density_min         -3.512
_refine_diff_density_rms         0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                1531
_reflns_number_total             2020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103870m.txt
_cod_data_source_block           Cs1-xSn1-xBi9+xSe15
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_cell_volume        1530.5(8)
_cod_database_code               7115034