(CuI)~3~P~4~Se~4~: β-P~4~Se~4~ Cages between Columns of Copper Iodide
Arno Pfitzner; Sara Reiser; Inorganic Chemistry 38 (1999) 2451–2454; doi:10.1021/ic981042f

data_4322004
_publ_contact_author
;
         Arno Pfitzner
       Anorganische Chemie
         Universitaet-GH Siegen 
         57068 Siegen
       Germany
;
_publ_contact_author_fax         '049 271 740-2555'
_publ_contact_author_phone       '049 271 740-2726'
_publ_section_title
;
 (CuI)~3~P~4~Se~4~: \b-P~4~Se~4~ Cages between Columns of Copper Iodide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2451
_journal_page_last               2454
_journal_paper_doi               10.1021/ic981042f
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Cu3 I3 P4 Se4'
_chemical_formula_weight         1011.09
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.601(2)
_cell_length_b                   19.601(2)
_cell_length_c                   6.7196(6)
_cell_measurement_temperature    298
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      4.8
_cell_volume                     2235.8(4)
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_number            1903
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    20.614
_exptl_absorpt_correction_T_max  0.5827
_exptl_absorpt_correction_T_min  0.3546
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.504
_exptl_crystal_description       needle
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .03
_refine_diff_density_max         3.57
_refine_diff_density_min         -3.90
_refine_ls_extinction_coef       0.293472
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   4.55
_refine_ls_goodness_of_fit_obs   4.69
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1903
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_obs          0.0589
_refine_ls_shift/esd_max         0.0005
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0001I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1450
_refine_ls_wR_factor_obs         0.1449
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_observed          1788
_reflns_number_total             37790
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ic981042f.cif
_cod_data_source_block           (CuI)3P4Se4
_cod_original_cell_volume        2235.7(3)
_cod_original_formula_sum        'P4 Cu3 Se4 I3'
_cod_database_code               4322004