#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/52/2215221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215221
loop_
_publ_author_name
'Chen, Guo-Jun'
'Wu, Yi-Cheng'
'Fu, Pei-Zhen'
_publ_section_title
;
 Strontium magnesium borate, Sr₂Mg(BO₃)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       ω
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0588P)²] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Sr Sr1 0.2895(2) 0.0000 0.8170(3) 0.0101(9) Uani d S 1
Mg Mg1 0.5000 0.0000 0.5000 0.0100(19) Uani d S 1
O O1 -0.0227(11) -0.2346(16) 0.2319(14) 0.013(2) Uani d U 1
O O2 0.2305(15) 0.0000 0.334(2) 0.014(3) Uani d S 1
B B1 0.065(3) 0.0000 0.262(4) 0.015(5) Uani d S 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Sr1 O1 5_556 2_556 55.8(4)
O1 Sr1 O1 5_556 4_556 119.65(7)
O1 Sr1 O1 2_556 4_556 168.1(3)
O1 Sr1 O1 5_556 7_546 168.1(3)
O1 Sr1 O1 2_556 7_546 119.65(7)
O1 Sr1 O1 4_556 7_546 62.2(4)
O1 Sr1 O1 5_556 3_556 90.2(3)
O1 Sr1 O1 2_556 3_556 119.07(18)
O1 Sr1 O1 4_556 3_556 70.2(3)
O1 Sr1 O1 7_546 3_556 101.2(2)
O1 Sr1 O1 5_556 8_546 119.07(18)
O1 Sr1 O1 2_556 8_546 90.2(3)
O1 Sr1 O1 4_556 8_546 101.2(2)
O1 Sr1 O1 7_546 8_546 70.2(3)
O1 Sr1 O1 3_556 8_546 62.1(4)
O1 Sr1 O2 5_556 7_556 67.1(3)
O1 Sr1 O2 2_556 7_556 119.9(3)
O1 Sr1 O2 4_556 7_556 53.0(3)
O1 Sr1 O2 7_546 7_556 112.3(3)
O1 Sr1 O2 3_556 7_556 75.1(3)
O1 Sr1 O2 8_546 7_556 136.2(3)
O1 Sr1 O2 5_556 7_546 119.9(3)
O1 Sr1 O2 2_556 7_546 67.1(3)
O1 Sr1 O2 4_556 7_546 112.3(3)
O1 Sr1 O2 7_546 7_546 53.0(3)
O1 Sr1 O2 3_556 7_546 136.2(3)
O1 Sr1 O2 8_546 7_546 75.1(3)
O2 Sr1 O2 7_556 7_546 143.5(5)
O1 Sr1 O2 5_556 . 100.8(3)
O1 Sr1 O2 2_556 . 100.8(3)
O1 Sr1 O2 4_556 . 68.4(3)
O1 Sr1 O2 7_546 . 68.4(3)
O1 Sr1 O2 3_556 . 137.2(3)
O1 Sr1 O2 8_546 . 137.2(3)
O2 Sr1 O2 7_556 . 71.7(3)
O2 Sr1 O2 7_546 . 71.7(3)
O1 Sr1 B1 5_556 . 77.4(4)
O1 Sr1 B1 2_556 . 77.4(4)
O1 Sr1 B1 4_556 . 90.9(4)
O1 Sr1 B1 7_546 . 90.9(4)
O1 Sr1 B1 3_556 . 148.65(19)
O1 Sr1 B1 8_546 . 148.65(19)
O2 Sr1 B1 7_556 . 73.6(3)
O2 Sr1 B1 7_546 . 73.6(3)
O2 Sr1 B1 . . 26.5(5)
O1 Sr1 B1 5_556 5_556 27.94(19)
O1 Sr1 B1 2_556 5_556 27.94(19)
O1 Sr1 B1 4_556 5_556 145.9(2)
O1 Sr1 B1 7_546 5_556 145.9(2)
O1 Sr1 B1 3_556 5_556 107.4(4)
O1 Sr1 B1 8_546 5_556 107.4(4)
O2 Sr1 B1 7_556 5_556 93.1(3)
O2 Sr1 B1 7_546 5_556 93.1(3)
O2 Sr1 B1 . 5_556 100.7(5)
B1 Sr1 B1 . 5_556 74.2(7)
O1 Sr1 B1 5_556 7_556 92.0(4)
O1 Sr1 B1 2_556 7_556 146.1(4)
O1 Sr1 B1 4_556 7_556 27.7(4)
O1 Sr1 B1 7_546 7_556 89.6(4)
O1 Sr1 B1 3_556 7_556 65.6(4)
O1 Sr1 B1 8_546 7_556 117.6(5)
O2 Sr1 B1 7_556 7_556 26.2(4)
O2 Sr1 B1 7_546 7_556 135.7(4)
O2 Sr1 B1 . 7_556 72.7(4)
B1 Sr1 B1 . 7_556 86.0(5)
B1 Sr1 B1 5_556 7_556 118.9(4)
O1 Mg1 O1 4_556 3 97.0(4)
O1 Mg1 O1 4_556 7_546 83.0(4)
O1 Mg1 O1 3 7_546 179.9980(10)
O1 Mg1 O1 4_556 8_545 180.0
O1 Mg1 O1 3 8_545 83.0(4)
O1 Mg1 O1 7_546 8_545 97.0(4)
O1 Mg1 O2 4_556 5_656 88.2(4)
O1 Mg1 O2 3 5_656 91.8(4)
O1 Mg1 O2 7_546 5_656 88.2(4)
O1 Mg1 O2 8_545 5_656 91.8(4)
O1 Mg1 O2 4_556 . 91.8(4)
O1 Mg1 O2 3 . 88.2(4)
O1 Mg1 O2 7_546 . 91.8(4)
O1 Mg1 O2 8_545 . 88.2(4)
O2 Mg1 O2 5_656 . 180.0
O1 Mg1 Sr1 4_556 5_656 126.7(2)
O1 Mg1 Sr1 3 5_656 53.3(2)
O1 Mg1 Sr1 7_546 5_656 126.7(2)
O1 Mg1 Sr1 8_545 5_656 53.3(2)
O2 Mg1 Sr1 5_656 5_656 55.4(4)
O2 Mg1 Sr1 . 5_656 124.6(4)
O1 Mg1 Sr1 4_556 . 53.3(2)
O1 Mg1 Sr1 3 . 126.7(2)
O1 Mg1 Sr1 7_546 . 53.3(2)
O1 Mg1 Sr1 8_545 . 126.7(2)
O2 Mg1 Sr1 5_656 . 124.6(4)
O2 Mg1 Sr1 . . 55.4(4)
Sr1 Mg1 Sr1 5_656 . 180.0
O1 Mg1 Sr1 4_556 3 46.7(2)
O1 Mg1 Sr1 3 3 73.4(2)
O1 Mg1 Sr1 7_546 3 106.6(2)
O1 Mg1 Sr1 8_545 3 133.3(2)
O2 Mg1 Sr1 5_656 3 50.46(11)
O2 Mg1 Sr1 . 3 129.54(11)
Sr1 Mg1 Sr1 5_656 3 80.56(5)
Sr1 Mg1 Sr1 . 3 99.44(5)
O1 Mg1 Sr1 4_556 3_545 106.6(2)
O1 Mg1 Sr1 3 3_545 133.3(2)
O1 Mg1 Sr1 7_546 3_545 46.7(2)
O1 Mg1 Sr1 8_545 3_545 73.4(2)
O2 Mg1 Sr1 5_656 3_545 50.46(11)
O2 Mg1 Sr1 . 3_545 129.54(11)
Sr1 Mg1 Sr1 5_656 3_545 80.56(5)
Sr1 Mg1 Sr1 . 3_545 99.44(5)
Sr1 Mg1 Sr1 3 3_545 94.23(5)
O1 Mg1 Sr1 4_556 7_556 73.4(2)
O1 Mg1 Sr1 3 7_556 46.7(2)
O1 Mg1 Sr1 7_546 7_556 133.3(2)
O1 Mg1 Sr1 8_545 7_556 106.6(2)
O2 Mg1 Sr1 5_656 7_556 129.55(11)
O2 Mg1 Sr1 . 7_556 50.46(11)
Sr1 Mg1 Sr1 5_656 7_556 99.44(5)
Sr1 Mg1 Sr1 . 7_556 80.56(5)
Sr1 Mg1 Sr1 3 7_556 85.77(5)
Sr1 Mg1 Sr1 3_545 7_556 180.0
O1 Mg1 Sr1 4_556 7_546 133.3(2)
O1 Mg1 Sr1 3 7_546 106.6(2)
O1 Mg1 Sr1 7_546 7_546 73.4(2)
O1 Mg1 Sr1 8_545 7_546 46.7(2)
O2 Mg1 Sr1 5_656 7_546 129.54(11)
O2 Mg1 Sr1 . 7_546 50.46(11)
Sr1 Mg1 Sr1 5_656 7_546 99.44(5)
Sr1 Mg1 Sr1 . 7_546 80.56(5)
Sr1 Mg1 Sr1 3 7_546 180.0
Sr1 Mg1 Sr1 3_545 7_546 85.77(5)
Sr1 Mg1 Sr1 7_556 7_546 94.23(5)
B1 O1 Mg1 . 3_445 128.9(10)
B1 O1 Sr1 . 5_556 92.9(9)
Mg1 O1 Sr1 3_445 5_556 97.7(3)
B1 O1 Sr1 . 7_546 91.6(9)
Mg1 O1 Sr1 3_445 7_546 88.0(3)
Sr1 O1 Sr1 5_556 7_546 168.1(3)
B1 O1 Sr1 . 3_444 129.1(10)
Mg1 O1 Sr1 3_445 3_444 100.9(3)
Sr1 O1 Sr1 5_556 3_444 89.8(3)
Sr1 O1 Sr1 7_546 3_444 78.8(2)
B1 O2 Mg1 . . 172.3(13)
B1 O2 Sr1 . 7_556 90.4(4)
Mg1 O2 Sr1 . 7_556 92.0(3)
B1 O2 Sr1 . 7_546 90.4(4)
Mg1 O2 Sr1 . 7_546 92.0(3)
Sr1 O2 Sr1 7_556 7_546 143.5(5)
B1 O2 Sr1 . . 87.9(11)
Mg1 O2 Sr1 . . 84.4(4)
Sr1 O2 Sr1 7_556 . 108.3(3)
Sr1 O2 Sr1 7_546 . 108.3(3)
O2 B1 O1 . 6 120.9(9)
O2 B1 O1 . . 120.9(9)
O1 B1 O1 6 . 118.0(17)
O2 B1 Sr1 . . 65.6(10)
O1 B1 Sr1 6 . 100.5(9)
O1 B1 Sr1 . . 100.5(9)
O2 B1 Sr1 . 5_556 171.4(14)
O1 B1 Sr1 6 5_556 59.1(9)
O1 B1 Sr1 . 5_556 59.1(9)
Sr1 B1 Sr1 . 5_556 105.8(7)
O2 B1 Sr1 . 7_556 63.4(5)
O1 B1 Sr1 6 7_556 60.7(6)
O1 B1 Sr1 . 7_556 165.3(13)
Sr1 B1 Sr1 . 7_556 94.0(5)
Sr1 B1 Sr1 5_556 7_556 118.9(4)
O2 B1 Sr1 . 7_546 63.4(5)
O1 B1 Sr1 6 7_546 165.3(13)
O1 B1 Sr1 . 7_546 60.7(6)
Sr1 B1 Sr1 . 7_546 94.0(5)
Sr1 B1 Sr1 5_556 7_546 118.9(4)
Sr1 B1 Sr1 7_556 7_546 116.3(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O1 5_556 2.585(8) y
Sr1 O1 2_556 2.585(8) ?
Sr1 O1 4_556 2.649(8) y
Sr1 O1 7_546 2.649(8) ?
Sr1 O1 3_556 2.654(9) y
Sr1 O1 8_546 2.654(8) ?
Sr1 O2 7_556 2.716(4) y
Sr1 O2 7_546 2.716(4) ?
Sr1 O2 . 2.730(13) y
Sr1 B1 . 3.00(2) ?
Sr1 B1 5_556 3.01(2) ?
Sr1 B1 7_556 3.036(12) ?
Mg1 O1 4_556 2.067(8) y
Mg1 O1 3 2.067(8) ?
Mg1 O1 7_546 2.067(8) ?
Mg1 O1 8_545 2.067(8) ?
Mg1 O2 5_656 2.145(12) y
Mg1 O2 . 2.145(12) ?
Mg1 Sr1 5_656 3.302(2) ?
Mg1 Sr1 3 3.5196(16) ?
Mg1 Sr1 3_545 3.5197(16) ?
Mg1 Sr1 7_556 3.5197(16) ?
Mg1 Sr1 7_546 3.5197(16) ?
O1 B1 . 1.411(14) y
O1 Mg1 3_445 2.067(8) ?
O1 Sr1 5_556 2.585(8) ?
O1 Sr1 7_546 2.649(8) ?
O1 Sr1 3_444 2.654(8) ?
O2 B1 . 1.34(2) y
O2 Sr1 7_556 2.716(4) ?
O2 Sr1 7_546 2.716(4) ?
B1 O1 6 1.411(14) ?
B1 Sr1 5_556 3.01(2) ?
B1 Sr1 7_556 3.036(12) ?
B1 Sr1 7_546 3.036(12) ?
