Mg~5~TiO~4~(BO~3~)~2~
Kawano, Tetsuya; Yamane, Hisanori; Acta Crystallographica Section C 66 (2010) i92–i94; doi:10.1107/S0108270110036577

data_2017847
_publ_section_title
;
 Mg~5~TiO~4~(BO~3~)~2~
;
_journal_coeditor_code           KU3033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i92
_journal_page_last               i94
_journal_paper_doi               10.1107/S0108270110036577
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Mg5 Ti O4 (B O3)2'
_chemical_formula_moiety         'B2 Mg5 O10 Ti'
_chemical_formula_structural     'B2 Mg5 O10 Ti'
_chemical_formula_sum            'B2 Mg5 O10 Ti'
_chemical_formula_weight         351.07
_chemical_name_systematic
;
pentamagnesium titanium(IV) tetraoxide bis(borate)
;
_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_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            2
_cell_length_a                   9.2636(5)
_cell_length_b                   12.2989(5)
_cell_length_c                   3.01309(15)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      3.315
_cell_volume                     343.29(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3166
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.925380
_exptl_absorpt_correction_T_min  0.863851
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0422P)^2^+0.0192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                413
_reflns_number_total             463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3033.cif
_cod_data_source_block           I
_cod_database_code               2017847
_cod_database_fobs_code          2017847