A family of rare earth molybdenum bronzes: Oxides consisting of periodic arrays of interacting magnetic units
Schneemeyer, L.F.; Siegrist, T.; Besara, T.; Lundberg, M.; Sun, J.; Singh, D.J.; Journal of Solid State Chemistry 227 (2015) 178–185; doi:10.1016/j.jssc.2015.03.028

data_1561919
_publ_section_title
;
 A family of rare earth molybdenum bronzes: Oxides consisting of periodic
 arrays of interacting magnetic units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              178
_journal_page_last               185
_journal_paper_doi               10.1016/j.jssc.2015.03.028
_journal_volume                  227
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_formula_moiety         'Mo16 O44 Pr1'
_chemical_formula_sum            'Mo16 O44 Pr'
_chemical_formula_weight         2379.11
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.7597(7)
_cell_length_b                   10.7597(7)
_cell_length_c                   27.517(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2758.9(3)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'CRYSTALS (Betteridge et al., 2003)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.586
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5407
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         59.731
_diffrn_reflns_theta_min         3.681
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.669
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_density_diffrn    4.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3249.000
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.049
_refine_diff_density_max         2.11
_refine_diff_density_min         -3.05
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0872
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2083
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.0007486
_refine_ls_shift/su_mean         0.0000293
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.03 -4.71 0.561 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0397
_refine_ls_wR_factor_gt          0.0160
_refine_ls_wR_factor_ref         0.0160
_reflns_limit_h_max              12
_reflns_limit_h_min              -25
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              63
_reflns_limit_l_min              0
_reflns_number_gt                1801
_reflns_number_total             5407
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.14
_oxford_diffrn_Wilson_scale      216.39
_oxford_refine_ls_r_factor_ref   0.0768
_oxford_refine_ls_scale          0.09678(16)
_oxford_reflns_number_all        3451
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            JSSC-2015-227-178.cif
_cod_data_source_block           PrMo16O44
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Heavy' was changed to
'heavy' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        2758.9(4)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'Mo16 O44 Pr1'
_cod_database_code               1561919