Strontium magnesium borate, Sr~2~Mg(BO~3~)~2~
Chen, Guo-Jun; Wu, Yi-Cheng; Fu, Pei-Zhen; Acta Crystallographica Section E 63 (2007) i175–i175; doi:10.1107/S1600536807037099

data_2215221
_publ_section_title
;
 Strontium magnesium borate, Sr~2~Mg(BO~3~)~2~
;
_journal_coeditor_code           MG2030
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i175
_journal_page_last               i175
_journal_paper_doi               10.1107/S1600536807037099
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Sr2 Mg (B O3)2'
_chemical_formula_moiety         'B2 Mg O6, 2(Sr)'
_chemical_formula_sum            'B2 Mg O6 Sr2'
_chemical_formula_weight         317.17
_chemical_name_common            'Strontium magnesium borate'
_chemical_name_systematic        'Distrontium magnesium diborate'
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.691(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.046(4)
_cell_length_b                   5.1579(18)
_cell_length_c                   6.103(3)
_cell_measurement_reflns_used    345
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      3.8
_cell_volume                     249.79(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_av_sigmaI/netI    0.1521
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1180
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         3.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.435
_exptl_absorpt_correction_T_max  0.0995
_exptl_absorpt_correction_T_min  0.0515
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.932
_refine_diff_density_min         -2.764
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         329
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0588P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                239
_reflns_number_total             329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2030.cif
_cod_data_source_block           I
_cod_original_cell_volume        249.81(19)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2215221
_cod_database_fobs_code          2215221