Synthesis, structure and properties of layered Pr~2~MoO~6~-based oxymolybdates doped with Mg
Voronkova, Valentina I.; Antipin, Alexander M.; Sorokin, Timofei A.; Novikova, Nataliya E.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Kvartalov, Vladimir B.; Presniakov, Mikhail Yu.; Bondarenko, Vladimir I.; Vasiliev, Alexander L.; Sorokina, Nataliya I.; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620005740

data_2108613
_publ_section_title
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 Synthesis, structure and properties of layered Pr~2~MoO~6~-based
 oxymolybdates doped with Mg
;
_journal_coeditor_code           YB5024SUP1
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620005740
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'Pr2 Mo0.974 Mg0.026 O5.94'
_chemical_formula_sum            'Mg0.026 Mo0.974 O5.94 Pr2'
_chemical_formula_weight         470.9
_space_group_IT_number           120
_space_group_name_Hall           'I -4 -2c'
_space_group_name_H-M_alt        'I -4 c 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      120
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.69790(10)
_cell_length_b                   5.69790(10)
_cell_length_c                   31.7012(2)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    295.0(1)
_cell_measurement_theta_max      74.1
_cell_measurement_theta_min      3.87
_cell_volume                     1029.21(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1745
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.58
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, EosS2 with high theta cut'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            26319
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         62.67
_diffrn_reflns_theta_min         3.86
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    20.924
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    6.0784
_exptl_crystal_description       plate
_exptl_crystal_F_000             1654
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.81
_refine_ls_abs_structure_details
'  900 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_coef       830(30)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.17
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_number_constraints    0
_refine_ls_number_parameters     57
_refine_ls_number_reflns         2155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0114
_refine_ls_shift/su_max          0.0280
_refine_ls_shift/su_mean         0.0046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000049F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0136
_refine_ls_wR_factor_ref         0.0160
_reflns_number_gt                1161
_reflns_number_total             2155
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            yb5024sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'Pr2 Mo0.974 Mg0.026 O5.94'
_cod_database_code               2108613
_cod_database_fobs_code 2108613