Germanium Selenophosphates: The Incommensurately Modulated 1/\ιnfty[Ge4-xPxSe124-] and the Molecular [Ge2P2Se14]6-
Collin D. Morris; Christos D. Malliakas; Mercouri G. Kanatzidis; Inorganic Chemistry 50 (2011) 10241–10248; doi:10.1021/ic201249w

data_4326520
_publ_section_title
;
 Germanium Selenophosphates: The Incommensurately Modulated
 1/\\infty[Ge4-xPxSe124-] and the Molecular [Ge2P2Se14]6-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10241
_journal_page_last               10248
_journal_paper_doi               10.1021/ic201249w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Ge2 P2 Se14, 6(Rb)'
_chemical_formula_sum            'Ge2 P2 Rb6 Se14'
_chemical_formula_weight         1825.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.516(9)
_cell_angle_beta                 89.524(9)
_cell_angle_gamma                68.281(9)
_cell_formula_units_Z            1
_cell_length_a                   7.2463(8)
_cell_length_b                   9.7071(11)
_cell_length_c                   11.9866(14)
_cell_measurement_reflns_used    16409
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      1.73
_cell_volume                     768.60(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       rotation
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14609
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    28.066
_exptl_absorpt_correction_T_max  0.4034
_exptl_absorpt_correction_T_min  0.2087
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.944
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.0914
_exptl_crystal_size_mid          0.0534
_exptl_crystal_size_min          0.0452
_refine_diff_density_max         0.905
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0283P)^2^+1.4322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                3539
_reflns_number_total             4135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201249w_si_002_3.cif
_cod_data_source_block           rb6ge2p2se14
_cod_original_cell_volume        768.60(15)
_cod_database_code               4326520