Synthesis and Characterization of Cs5In3As4 with a Structure of Two Coexisting "Polymorphic" Forms of Different Dimensionality
Franck Gascoin; Slavi C. Sevov; Inorganic Chemistry 40 (2001) 6254–6257; doi:10.1021/ic010654o

data_4320606
_publ_section_title
;
 Synthesis and Characterization of Cs5In3As4 with a Structure of Two
 Coexisting "Polymorphic" Forms of Different Dimensionality
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6254
_journal_page_last               6257
_journal_paper_doi               10.1021/ic010654o
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         cs5in3as4
_chemical_formula_sum            'As4 Cs5 In3'
_chemical_formula_weight         1308.69
_chemical_name_common            cs5in3as4
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 117.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.037(6)
_cell_length_b                   12.2533(12)
_cell_length_c                   18.105(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.520
_cell_measurement_theta_min      16.329
_cell_volume                     3360.4(16)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5901
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.540
_exptl_absorpt_correction_T_max  1.195
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'average of three psi-scan reflections'
_exptl_crystal_colour            dark-grey
_exptl_crystal_density_diffrn    5.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       0.000000(12)
_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   0.761
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.761
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.156
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1107P)^2^+120.7544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                3851
_reflns_number_total             5901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010654o.cif
_cod_data_source_block           cs5in3as4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3360.1(14)
_cod_database_code               4320606