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_7115033
_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            'Bi9.63 Cs1.11 Se15'
_chemical_formula_weight         3344.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_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                 103.350(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.547(9)
_cell_length_b                   4.1620(13)
_cell_length_c                   14.132(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1576.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4803
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    72.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black-sil
_exptl_crystal_density_diffrn    7.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2741
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.938
_refine_diff_density_min         -3.738
_refine_diff_density_rms         0.704
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+120.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                1735
_reflns_number_total             2087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103870m.txt
_cod_data_source_block           Cs1.5-3xBi9.5+xSe15
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7115033