Strontium manganese vanadates from hydrothermal brines: Synthesis and structure of Sr2Mn2(V3O10)(VO4), Sr3Mn(V2O7)2, and Sr2Mn(VO4)2(OH)
Smith Pellizzeri, Tiffany M.; McMillen, Colin D.; Pellizzeri, Steven; Wen, Yimei; Getman, Rachel B.; Chumanov, George; Kolis, Joseph W.; Journal of Solid State Chemistry 255 (2017) 225–233; doi:10.1016/j.jssc.2017.07.008

data_1560352
_publ_section_title
;
 Strontium manganese vanadates from hydrothermal brines: Synthesis and
 structure of Sr2Mn2(V3O10)(VO4), Sr3Mn(V2O7)2, and Sr2Mn(VO4)2(OH)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              225
_journal_page_last               233
_journal_paper_doi               10.1016/j.jssc.2017.07.008
_journal_volume                  255
_journal_year                    2017
_chemical_formula_moiety         'H Mn O9 V2, 2(Sr)'
_chemical_formula_sum            'H Mn O9 Sr2 V2'
_chemical_formula_weight         477.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.3940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6316(3)
_cell_length_b                   6.1204(3)
_cell_length_c                   8.6893(3)
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.52
_cell_volume                     377.90(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.492
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    18.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    4.193
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.613
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.498(11)
_refine_ls_extinction_coef       0.0254(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1564
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0146
_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^)+(0.0163P)^2^+0.1157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0382
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1536
_reflns_number_total             1564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3-CIF.cif
_cod_data_source_block           d8-1419_c
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1560352
_shelx_estimated_absorpt_t_min   0.326
_shelx_estimated_absorpt_t_max   0.532
_shelx_res_checksum              49900
_shelx_hkl_checksum              10641