Magnetism and Structure of Ni2MnBO5 ludwigite
Moshkina Evgeniya; Sofronova Svetlana; Veligzhanin Alexey; Molokeev Maxim; Nazarenko Ilya; Eremin Evgeniy; Bezmaternykh Leonard; Journal of Magnetism and Magnetic Materials 402 (2016) 69–75; doi:10.1016/j.jmmm.2015.11.033

data_1542920
_publ_section_title
;
 Magnetism and Structure of Ni2MnBO5 ludwigite
;
_journal_issue                   0
_journal_name_full               'Journal of Magnetism and Magnetic Materials'
_journal_page_first              69
_journal_page_last               75
_journal_paper_doi               10.1016/j.jmmm.2015.11.033
_journal_volume                  402
_journal_year                    2016
_chemical_formula_moiety         'B4 Mn5.64 Ni6.36 O20'
_chemical_formula_sum            'B4 Mn5.64 Ni6.36 O20'
_chemical_formula_weight         1046.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.1757(12)
_cell_length_b                   12.3163(16)
_cell_length_c                   2.9978(4)
_cell_measurement_temperature    296(2)
_cell_volume                     338.78(8)
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3077
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.72
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    13.807
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.1908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             499
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       0.071(4)
_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   1.171
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.0479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                510
_reflns_number_total             549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Ni3Mn3B2O10.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-P 2 2ab 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               1542920
_cod_database_fobs_code 1542920