Short-Range and Long-Range Magnetic Ordering, in Third Generation Brannerite Type Inorganic−Organic Vanadates: [{Mn(Bpy)}(VO3)2]≈(H2O)1.16and [{Mn(Bpy)0.5}(VO3)2]≈(H2O)0.62
Fernández de Luis, Roberto; Urtiaga, M. Karmele; Mesa, José L.; Vidal, Karmele; Lezama, Luis; Rojo, Teófilo; Arriortua, María I.; Chemistry of Materials 22 (2010) 5543–; doi:10.1021/cm1015433

data_4000910
_publ_section_title
;
 Short-Range and Long-Range Magnetic Ordering, in Third Generation
 Brannerite Type Inorganic&#x2212;Organic Vanadates:
 [{Mn(Bpy)}(VO3)2]&#x2248;(H2O)1.16and
 [{Mn(Bpy)0.5}(VO3)2]&#x2248;(H2O)0.62
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5543
_journal_paper_doi               10.1021/cm1015433
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_moiety         'C10 H8 Mn N2 O6 V2'
_chemical_formula_sum            'C10 H8 Mn N2 O7.2 V2'
_chemical_formula_weight         427.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-11-28T15:09:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.77(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.706(5)
_cell_length_b                   3.5265(4)
_cell_length_c                   11.558(5)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8729
_cell_measurement_theta_min      2.7684
_cell_volume                     668.9(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
        (compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
        (compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
        (compiled Jan 20 2006,12:36:28)
;
_computing_molecular_graphics    'PLATON (Spek, 1990), (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford XCalibur2'
_diffrn_measurement_method       'profile data from q/2q scans'
_diffrn_orient_matrix_UB_11      0.0058103007
_diffrn_orient_matrix_UB_12      0.0099000678
_diffrn_orient_matrix_UB_13      0.0623075476
_diffrn_orient_matrix_UB_21      0.0427615917
_diffrn_orient_matrix_UB_22      0.0096085159
_diffrn_orient_matrix_UB_23      0.0031562502
_diffrn_orient_matrix_UB_31      -0.0023555993
_diffrn_orient_matrix_UB_32      0.2006608682
_diffrn_orient_matrix_UB_33      -0.0032409877
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3964
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         28
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  0.96039
_exptl_absorpt_correction_T_min  0.76419
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
        (compiled Jan 20 2006,12:36:28)
Analytical numeric absorption correction using a multifaceted crystal
                model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_meas      2.11(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             421.2
_exptl_crystal_size_max          0.10268
_exptl_crystal_size_mid          0.05339
_exptl_crystal_size_min          0.00632
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.84
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         798
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.129
_reflns_number_gt                594
_reflns_number_total             798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1015433_si_003.cif
_cod_data_source_block           '[Mn(C~10~H~8~N~2~)(VO~3~)~2~].(H~2~O)~1.24'
_cod_original_formula_sum        'C10 H8 Mn N2 O7.20 V2'
_cod_database_code               4000910