Redetermination of brackebuschite, Pb~2~Mn^3+^(VO~4~)~2~(OH)
Lafuente, Barbara; Downs, Robert T.; Acta Crystallographica Section E 72 (2016) 293–296; doi:10.1107/S2056989016001948

data_2241547
_publ_section_title
;
 Redetermination of brackebuschite, Pb~2~Mn^3+^(VO~4~)~2~(OH)
;
_journal_coeditor_code           WM5265
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              293
_journal_page_last               296
_journal_paper_doi               10.1107/S2056989016001948
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Pb2 Mn (V O4)2 (O H)'
_chemical_formula_sum            'H Mn O9 Pb2 V2'
_chemical_formula_weight         716.21
_chemical_name_common            Brackebuschite
_chemical_name_systematic
;
Dilead(II) manganese(III) vanadate(V) hydroxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.1950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.64920(10)
_cell_length_b                   6.12620(10)
_cell_length_c                   8.9241(2)
_cell_measurement_reflns_used    4222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.315
_cell_measurement_theta_min      2.465
_cell_volume                     387.202(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
<i>XtalDraw</i> (Downs & Hall-Wallace, 2003)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
'coordinates taken from a previous refinement'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11674
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.623
_diffrn_reflns_theta_min         2.876
_exptl_absorpt_coefficient_mu    47.269
_exptl_absorpt_correction_T_max  0.2009
_exptl_absorpt_correction_T_min  0.2009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2004)
;
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    6.143
_exptl_crystal_description       tabular
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.666
_refine_diff_density_min         -2.163
_refine_ls_extinction_coef       0.00067(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+3.6132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                1356
_reflns_number_total             1521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5265sup1.cif
_cod_data_source_block           I
_cod_database_code               2241547
_shelx_estimated_absorpt_t_min   0.201
_shelx_estimated_absorpt_t_max   0.201
_shelx_hkl_checksum              23709
_shelx_res_checksum              97681
_cod_database_fobs_code 2241547