Preparation, crystal structure and magnetic properties of the high-pressure phase MnReO~4~ with a wolframite-type structure
Bramnik, Kirill G.; Ehrenberg, Helmut; Buhre, Stephan; Fuess, Hartmut; Acta Crystallographica Section B 61 (2005) 246–249; doi:10.1107/S0108768105005380

data_2100243
_publ_section_title
;
 Preparation, crystal structure and magnetic properties of the
 high-pressure phase MnReO~4~ with a wolframite-type structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              246
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768105005380
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'Mn O4 Re'
_chemical_formula_weight         305.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.762(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8022(5)
_cell_length_b                   5.6318(6)
_cell_length_c                   5.0803(6)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    304.0(10)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      3.63
_cell_volume                     137.24(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction Limited, 2001)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction Limited, 2001)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction Limited, 2001)
;
_computing_molecular_graphics    'Diamond (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans(s)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            823
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    48.456
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., version 170.17, 2003
Analytical numeric absorption correction using a multifaceted crystal model
based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.281
_refine_diff_density_min         -2.383
_refine_ls_extinction_coef       0.003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+2.3979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                263
_reflns_number_total             272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5018.cif
_cod_data_source_block           g:_sc_kirill_mnreo4_k1_shelx_ac_k1ms
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2100243