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_1560350
_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         'Mn2 O14 V4,  2(Sr)'
_chemical_formula_sum            'Mn2 O14 Sr2 V4'
_chemical_formula_weight         712.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8773(14)
_cell_length_b                   15.061(3)
_cell_length_c                   11.609(2)
_cell_measurement_reflns_used    5803
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.7006
_cell_measurement_theta_min      2.7049
_cell_volume                     1194.1(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_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_detector_area_resol_mean 14.9365
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Mercury (2x2 bin mode)'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11476
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.678
_diffrn_reflns_theta_min         2.705
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    13.967
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB,RIGAKU/MSC,The Woodlands,TX,USA,1999.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   1.00
_exptl_transmission_factor_min   0.7811
_refine_diff_density_max         0.788
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0008(2)
_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   1.137
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+1.0941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2061
_reflns_number_total             2501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1-CIF.cif
_cod_data_source_block           P21c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560350
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.605
_shelx_res_checksum              42154
_shelx_hkl_checksum              63874