PrMo~8~O~14~, a Fourth Crystalline Form of the Series <i>R</i>Mo~8~O~14~ (<i>R</i> = La, Ce, Pr, Nd, Sm)
Kerihuel, G.; Gougeon, P.; Acta Crystallographica Section C 51 (1995) 1475–1478; doi:10.1107/S0108270195002423

data_2003774
_publ_section_title
;
 PrMo~8~O~14~, a Fourth Crystalline Form of the Series
 <i>R</i>Mo~8~O~14~ (<i>R</i> = La, Ce, Pr, Nd, Sm)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1475
_journal_page_last               1478
_journal_paper_doi               10.1107/S0108270195002423
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Mo8 O14 Pr'
_chemical_formula_weight         1132.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.2037(6)
_cell_length_b                   11.114(2)
_cell_length_c                   30.012(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      7
_cell_volume                     3069.9(8)
_computing_cell_refinement
;
CAD 4 Software (Enraf-Nonius, 1989)
;
_computing_data_collection
;
CAD 4 Software (Enraf-Nonius, 1989)
;
_computing_data_reduction
;
MolEN (Fair, 1990)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
_computing_publication_material
;
MoleN (Fair, 1990)
;
_computing_structure_refinement
;
MolEN (Fiar, 1990)
;
_computing_structure_solution
;
MULTAN 11/82 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 198
2)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7445
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.995
_exptl_absorpt_correction_T_max  1.097
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.350
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.34
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       6.84E-8(2)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.649
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3150
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~)^2^+(0.02F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          3150
_reflns_number_total             7445
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            du1118.cif
_cod_data_source_block           du1118a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
4F~o~^2^/[\s^2^(F~o~)^2^+(0.02F~o~^2^)^2^]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~)^2^+(0.02F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Pr Mo8 O14'
_cod_database_code               2003774