Low valent phosphorus in the molecular anions [P5Se12]5- and beta-[P6Se12]4-: phase change behavior and near infrared second harmonic generation.
Chung, In; Jang, Joon I; Gave, Matthew A; Weliky, David P; Kanatzidis, Mercouri G; Chemical communications (Cambridge, England)  (2007) 4998–5000; doi:10.1039/b714301j

data_7102351
_publ_section_title
;
 Low valent phosphorus in the molecular anions [P5Se12]5- and
 beta-[P6Se12]4-: phase change behavior and near infrared second
 harmonic generation.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4998
_journal_page_last               5000
_journal_paper_doi               10.1039/b714301j
_journal_year                    2007
_chemical_formula_moiety         'P5 Se12, 5(Cs)'
_chemical_formula_sum            'Cs5 P5 Se12'
_chemical_formula_weight         1766.92
_chemical_melting_point          697
_chemical_name_common            'Cesium selenophosphate'
_chemical_name_systematic
;
Cesium selenophosphate
;
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9677(13)
_cell_length_b                   13.9677(13)
_cell_length_c                   7.5462(14)
_cell_measurement_reflns_used    6735
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.70
_cell_volume                     1472.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Diamond 3.1d (Crystal Impact Gbr, 2006)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.46
_diffrn_standards_interval_time  0.5
_exptl_absorpt_coefficient_mu    21.229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irrgular block'
_exptl_crystal_F_000             1516
_refine_diff_density_max         0.907
_refine_diff_density_min         -2.277
_refine_diff_density_rms         0.407
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.5352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3101
_reflns_number_total             3424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714301j.txt
_cod_data_source_block           Cs5P5Se12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-4
_cod_database_code               7102351