[P3Se7]3-: A Phosphorus-Rich Square-Ring Selenophosphate
In Chung; Daniel Holmes; David P. Weliky; Mercouri G. Kanatzidis; Inorganic Chemistry 49 (2010) 3092–3094; doi:10.1021/ic902561h

data_4315306
_publ_contact_author_address
;
Prof. Mercouri Kanatzidis
Department of Chemistry
Northwestern University
Evanston
IL
60208
UNITED STATES OF AMERICA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Prof. Mercouri G. Kanatzidis'
_publ_section_title
;
 [P3Se7]3-: A Phosphorus-Rich Square-Ring Selenophosphate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3092
_journal_page_last               3094
_journal_paper_doi               10.1021/ic902561h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Cs10 P8 Se20'
_chemical_formula_weight         3156.06
_chemical_melting_point          665
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                   26.5456(7)
_cell_length_b                   8.0254(2)
_cell_length_c                   11.9031(4)
_cell_measurement_reflns_used    17100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.86
_cell_volume                     2535.83(13)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'radiation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'long fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15751
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    21.711
_exptl_absorpt_correction_T_max  0.6907
_exptl_absorpt_correction_T_min  0.1342
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.793
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.201
_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     118
_refine_ls_number_reflns         2242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0353P)^2^+19.4162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                2053
_reflns_number_total             2242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902561h_si_002.cif
_cod_data_source_block           Cs10P8Se20
_cod_database_code               4315306