A new reduced molybdenum oxide with hollandite-type structure, PrMo~6~O~12~
Barrier, N.; Tortelier, J.; Gougeon, P.; Acta Crystallographica, Section E 57 (2001) i3–i5; doi:10.1107/S1600536800019048

data_2003034
_publ_section_title
;
A new reduced molybdenum oxide with hollandite-type structure, PrMo~6~O~12~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i3
_journal_page_last               i5
_journal_paper_doi               10.1107/S1600536800019048
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Pr1 Mo6 O12'
_chemical_formula_sum            'Mo6 O12 Pr'
_chemical_formula_weight         908.55
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9147(3)
_cell_length_b                   9.9147(3)
_cell_length_c                   8.6508(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.39
_cell_measurement_theta_min      10.26
_cell_volume                     850.38(7)
_database_code_amcsd             0010350
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full .501
_diffrn_measured_fraction_theta_max .501
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0359
_diffrn_reflns_av_sigmaI/netI    .0213
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1494
_diffrn_reflns_theta_full        39.99
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.245
_exptl_absorpt_correction_T_max  .768
_exptl_absorpt_correction_T_min  .340
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .025
_exptl_crystal_size_min          .022
_refine_diff_density_max         3.395
_refine_diff_density_min         -2.985
_refine_ls_extinction_coef       .00110(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0281P)^2^+24.9952P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .081
_reflns_number_gt                1242
_reflns_number_total             1385
_reflns_threshold_expression     I>2\s(I)
_cod_database_code               2003034
_amcsd_formula_title             PrMo6O12