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_4000909
_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        'synthesis as described'
_chemical_formula_moiety         'C5 H4 Mn N O6 V2'
_chemical_formula_sum            'C5 H4 Mn N O6.62 V2'
_chemical_formula_weight         340.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_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             2009-11-18T16:15:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.87(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.305(6)
_cell_length_b                   3.5304(11)
_cell_length_c                   17.788(6)
_cell_measurement_reflns_used    1915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3919
_cell_measurement_theta_min      2.7934
_cell_volume                     913.4(6)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_orient_matrix_UB_11      -0.0328167342
_diffrn_orient_matrix_UB_12      -0.0085607827
_diffrn_orient_matrix_UB_13      -0.0430408604
_diffrn_orient_matrix_UB_21      -0.0355903384
_diffrn_orient_matrix_UB_22      -0.0249318001
_diffrn_orient_matrix_UB_23      0.0120645008
_diffrn_orient_matrix_UB_31      -0.0058771297
_diffrn_orient_matrix_UB_32      0.1991747576
_diffrn_orient_matrix_UB_33      -0.0003711982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5170
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.8
_exptl_absorpt_coefficient_mu    3.379
_exptl_absorpt_correction_T_max  0.92763
_exptl_absorpt_correction_T_min  0.75965
_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            red
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_meas      2.45(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.08126
_exptl_crystal_size_mid          0.03273
_exptl_crystal_size_min          0.01172
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                846
_reflns_number_total             1282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1015433_si_001.cif
_cod_data_source_block           '[{Mn(Bpy)0.5}(VO3)2]_0.62H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        913.4(5)
_cod_database_code               4000909