Preparation and Crystal Structure of Ruthenium Metaphosphate Ru(PO3)3 with an 8-fold Superstructure. Analysis of Structural Frustration with a Simple Model
Hideo Imoto; Hiroshi Fukuoka; Shigenori Tsunesawa; Hisaya Horiuchi; Takao Amemiya; Noboru Koga; Inorganic Chemistry 36 (1997) 4172–4181; doi:10.1021/ic9701773

data_4324019
_publ_section_title
;
 Preparation and Crystal Structure of Ruthenium Metaphosphate Ru(PO3)3
 with an 8-fold Superstructure. Analysis of Structural Frustration with a
 Simple Model
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4172
_journal_page_last               4181
_journal_paper_doi               10.1021/ic9701773
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'O9 P3 Ru'
_chemical_formula_weight         337.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'Int. Tables Vol IV Tables 2.2B'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.74(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            32.0
_cell_length_a                   10.578(5)
_cell_length_b                   51.154(5)
_cell_length_c                   9.394(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      18.99
_cell_measurement_theta_min      18.67
_cell_volume                     5037(3)
_computing_cell_refinement       software_provied_by_Rigaku
_computing_data_collection       software_provied_by_Rigaku
_computing_structure_refinement  'ANYBLK(Imoto, 1990)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device       Rigaku_AFC5R
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Rigaku_rotating_anode
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29594
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        3.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.28
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y-scan method (North & Phillops, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.57
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.50
_refine_diff_density_min         -3.07
_refine_ls_extinction_coef       1.327(13)E-6
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   3.67
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6973
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.050
_refine_ls_wR_factor_obs         0.049
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              71
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_observed          6973
_reflns_number_total             10278
_reflns_observed_criterion       refl_observed_if_F_>_3.0_sigma(F)
_cod_data_source_file            ic9701773.cif
_cod_data_source_block           RuP3O9
_cod_original_formula_sum        'Ru P3 O9'
_cod_database_code               4324019