Vacancy-induced manganese vanadates and their potential application to Li-ion batteries
Martin K. Dufficy; Lan Luo; Peter S. Fedkiw; Paul A. Maggard; Chem.Commun. 52 (2016) 7509–; doi:

data_7119176
_publ_section_title
;
 Vacancy-induced manganese vanadates and their potential application to
 Li-ion batteries
;
_journal_name_full               Chem.Commun.
_journal_page_first              7509
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'Mn1.5 N O13 V4'
_chemical_formula_sum            'Mn1.5 N O13 V4'
_chemical_formula_weight         508.18
_chemical_name_systematic        H4Mn2V9O14
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-03 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.987(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.2011(2)
_cell_length_b                   3.52070(10)
_cell_length_c                   9.9129(3)
_cell_measurement_reflns_used    7989
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      74.05
_cell_measurement_theta_min      2
_cell_volume                     267.234(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7789
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.026
_diffrn_reflns_theta_min         2.200
_exptl_absorpt_coefficient_mu    5.154
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.158
_exptl_crystal_description       needle
_exptl_crystal_F_000             240
_exptl_crystal_preparation       Hydrothermal
_exptl_crystal_recrystallization_method needle
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.026(5)
_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   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0500P)^2^+0.3970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1208
_reflns_number_total             1530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02249a2.cif
_cod_data_source_block           x12012_0m
_cod_original_formula_sum        'Mn1.50 N O13 V4'
_cod_database_code               7119176
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.272
_olex2_refinement_description
;
1. Shared sites
{O7, N}
2. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(N)
3. Others
 Fixed Sof: Mn1(0.125) O7(0.25) N(0.25)
;
_shelx_res_checksum              32319
_olex2_submission_special_instructions 'No special instructions were received'