#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/66/2016664.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_2016664
loop_
_publ_author_name
'Wu, Li'
'Roth, Georg'
'Sparta, Karine'
'Chen, Xiaolong'
_publ_section_title
;
 The new pentaborate Na₃SrB₅O₁₀
;
_journal_coeditor_code           FA3144
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i53
_journal_page_last               i56
_journal_paper_doi               10.1107/S0108270108016909
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na3 Sr B5 O10'
_chemical_formula_moiety         'B5 Sr Na3 O10'
_chemical_formula_structural     'Sr Na3 (B5 O10)'
_chemical_formula_sum            'B5 Na3 O10 Sr'
_chemical_formula_weight         370.64
_chemical_name_systematic
;
sodium strontium pentaborate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.28(8)
_cell_angle_beta                 70.72(7)
_cell_angle_gamma                61.68(7)
_cell_formula_units_Z            2
_cell_length_a                   7.288(7)
_cell_length_b                   7.611(8)
_cell_length_c                   9.754(9)
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      36.62
_cell_measurement_theta_min      3.27
_cell_volume                     449.6(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics
'Balls&Sticks (Version 1.42; Ozawa & Kang, 2004)'
_computing_publication_material  'WinGX (Version 1.64; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method, ω'
_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  0.1687
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12682
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.186
_exptl_absorpt_correction_T_max  0.5132
_exptl_absorpt_correction_T_min  0.3374
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents (X-SHAPE and X-RED; Stoe & Cie, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.880
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0590
_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/[σ²(Fo²)+(0.0043P)²+2.9499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                1720
_reflns_number_total             2385
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa3144.cif
_cod_data_source_block           I_293K
_cod_database_code               2016664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.21411(4) 0.94587(4) 0.77498(3) 0.00979(5) Uani d . 1
Na Na1 0.28038(14) 0.01532(14) 0.11510(11) 0.0169(3) Uani d . 1
Na Na2 0.84288(15) 0.50640(15) 0.16291(11) 0.0198(3) Uani d . 1
Na Na3 0.21044(17) 0.2735(2) 0.45066(13) 0.0393(4) Uani d . 1
O O1 0.1670(2) 0.7517(2) 0.19082(18) 0.0124(4) Uani d D 1
O O2 0.6565(3) 0.8091(3) 0.35669(19) 0.0214(5) Uani d D 1
O O3 0.0128(2) 0.7943(2) 0.00059(19) 0.0148(5) Uani d D 1
O O4 0.1571(2) 0.6544(2) 0.43896(18) 0.0154(5) Uani d D 1
O O5 0.4057(2) 0.4141(2) 0.25037(18) 0.0127(4) Uani d D 1
O O6 0.4684(2) 0.6885(2) 0.27235(18) 0.0153(4) Uani d D 1
O O7 0.3180(2) 0.8204(3) 0.51151(19) 0.0195(5) Uani d D 1
O O8 0.5048(2) 0.1457(2) 0.10438(19) 0.0152(5) Uani d D 1
O O9 0.2335(3) 0.4701(2) 0.06535(19) 0.0168(5) Uani d D 1
O O10 0.0234(2) 0.7786(2) 0.68105(18) 0.0165(5) Uani d D 1
B B1 0.2991(3) 0.6283(3) 0.2900(3) 0.0086(6) Uani d . 1
B B2 0.3857(4) 0.3382(4) 0.1369(3) 0.0111(6) Uani d D 1
B B3 0.4908(4) 0.7722(4) 0.3776(3) 0.0122(6) Uani d D 1
B B4 0.1399(4) 0.6760(4) 0.0818(3) 0.0111(7) Uani d D 1
B B5 0.1595(4) 0.7502(4) 0.5472(3) 0.0127(7) Uani d D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
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'
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
O8 Sr1 O2 2_666 2_676 84.49(10)
O8 Sr1 O1 2_666 2_576 131.63(9)
O2 Sr1 O1 2_676 2_576 83.33(11)
O8 Sr1 O7 2_666 . 121.08(9)
O2 Sr1 O7 2_676 . 82.80(10)
O1 Sr1 O7 2_576 . 103.48(12)
O8 Sr1 O3 2_666 1_556 87.96(10)
O2 Sr1 O3 2_676 1_556 156.21(7)
O1 Sr1 O3 2_576 1_556 84.96(12)
O7 Sr1 O3 . 1_556 120.15(9)
O8 Sr1 O3 2_666 2_576 79.24(10)
O2 Sr1 O3 2_676 2_576 86.95(11)
O1 Sr1 O3 2_576 2_576 53.53(10)
O7 Sr1 O3 . 2_576 155.93(6)
O3 Sr1 O3 1_556 2_576 69.47(11)
O8 Sr1 O10 2_666 . 140.33(7)
O2 Sr1 O10 2_676 . 126.88(8)
O1 Sr1 O10 2_576 . 81.02(11)
O7 Sr1 O10 . . 52.81(8)
O3 Sr1 O10 1_556 . 71.16(9)
O3 Sr1 O10 2_576 . 120.92(9)
O8 Sr1 O5 2_666 2_666 52.70(9)
O2 Sr1 O5 2_676 2_666 104.55(11)
O1 Sr1 O5 2_576 2_666 171.81(6)
O7 Sr1 O5 . 2_666 75.75(12)
O3 Sr1 O5 1_556 2_666 88.42(12)
O3 Sr1 O5 2_576 2_666 128.08(10)
O10 Sr1 O5 . 2_666 92.29(11)
O8 Na1 O8 . 2_655 91.76(11)
O8 Na1 O1 . 1_545 150.64(8)
O8 Na1 O1 2_655 1_545 89.45(11)
O8 Na1 O10 . 2_566 96.99(11)
O8 Na1 O10 2_655 2_566 165.23(9)
O1 Na1 O10 1_545 2_566 88.73(11)
O8 Na1 O3 . 2_565 117.29(10)
O8 Na1 O3 2_655 2_565 87.18(12)
O1 Na1 O3 1_545 2_565 92.07(11)
O10 Na1 O3 2_566 2_565 78.24(11)
O8 Na1 O6 . 1_545 95.81(11)
O8 Na1 O6 2_655 1_545 93.54(12)
O1 Na1 O6 1_545 1_545 54.84(9)
O10 Na1 O6 2_566 1_545 97.37(11)
O3 Na1 O6 2_565 1_545 146.87(9)
O6 Na2 O9 . 2_665 88.34(12)
O6 Na2 O10 . 2_666 106.88(11)
O9 Na2 O10 2_665 2_666 131.00(11)
O6 Na2 O3 . 2_665 119.90(12)
O9 Na2 O3 2_665 2_665 55.91(9)
O10 Na2 O3 2_666 2_665 76.77(11)
O6 Na2 O9 . 1_655 152.35(9)
O9 Na2 O9 2_665 1_655 99.67(11)
O10 Na2 O9 2_666 1_655 87.80(11)
O3 Na2 O9 2_665 1_655 85.81(11)
O6 Na2 O2 . . 55.06(10)
O9 Na2 O2 2_665 . 125.56(10)
O10 Na2 O2 2_666 . 99.96(11)
O3 Na2 O2 2_665 . 173.25(8)
O9 Na2 O2 1_655 . 100.06(12)
O6 Na2 O3 . 1_655 107.99(11)
O9 Na2 O3 2_665 1_655 79.35(10)
O10 Na2 O3 2_666 1_655 133.76(10)
O3 Na2 O3 2_665 1_655 109.79(10)
O9 Na2 O3 1_655 1_655 48.91(8)
O2 Na2 O3 . 1_655 76.78(10)
O2 Na3 O4 2_666 2_566 102.28(11)
O2 Na3 O5 2_666 . 112.84(11)
O4 Na3 O5 2_566 . 135.23(10)
O2 Na3 O10 2_666 2_566 145.97(10)
O4 Na3 O10 2_566 2_566 56.90(10)
O5 Na3 O10 . 2_566 99.54(10)
O2 Na3 O4 2_666 . 93.76(12)
O4 Na3 O4 2_566 . 97.60(12)
O5 Na3 O4 . . 54.64(10)
O10 Na3 O4 2_566 . 114.14(10)
O2 Na3 O7 2_666 1_545 74.94(11)
O4 Na3 O7 2_566 1_545 86.36(12)
O5 Na3 O7 . 1_545 128.23(10)
O10 Na3 O7 2_566 1_545 76.97(10)
O4 Na3 O7 . 1_545 168.61(8)
O4 B1 O6 . . 112.1(2)
O4 B1 O5 . . 108.4(2)
O6 B1 O5 . . 108.65(18)
O4 B1 O1 . . 109.57(18)
O6 B1 O1 . . 108.2(2)
O5 B1 O1 . . 109.9(2)
O8 B2 O5 . . 119.2(2)
O8 B2 O9 . . 122.8(3)
O5 B2 O9 . . 118.0(2)
O2 B3 O6 . . 122.7(2)
O2 B3 O7 . . 121.9(3)
O6 B3 O7 . . 115.4(2)
O3 B4 O1 . . 121.8(2)
O3 B4 O9 . . 119.0(3)
O1 B4 O9 . . 118.9(2)
O10 B5 O4 . . 123.8(3)
O10 B5 O7 . . 119.0(3)
O4 B5 O7 . . 117.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sr1 O8 2_666 2.460(3)
Sr1 O2 2_676 2.482(3)
Sr1 O1 2_576 2.584(4)
Sr1 O7 . 2.620(3)
Sr1 O3 1_556 2.652(3)
Sr1 O3 2_576 2.694(4)
Sr1 O10 . 2.695(3)
Sr1 O5 2_666 2.792(4)
Na1 O8 . 2.251(3)
Na1 O8 2_655 2.302(4)
Na1 O1 1_545 2.444(3)
Na1 O10 2_566 2.462(4)
Na1 O3 2_565 2.469(3)
Na1 O6 1_545 2.723(4)
Na2 O6 . 2.334(4)
Na2 O9 2_665 2.429(3)
Na2 O10 2_666 2.438(3)
Na2 O3 2_665 2.569(4)
Na2 O9 1_655 2.575(4)
Na2 O2 . 2.717(4)
Na2 O3 1_655 3.011(4)
Na3 O2 2_666 2.266(3)
Na3 O4 2_566 2.348(3)
Na3 O5 . 2.442(3)
Na3 O10 2_566 2.637(3)
Na3 O4 . 2.725(4)
Na3 O7 1_545 3.159(4)
B1 O1 . 1.492(3)
B1 O4 . 1.456(3)
B1 O5 . 1.484(3)
B1 O6 . 1.461(4)
B2 O5 . 1.400(4)
B2 O8 . 1.324(3)
B2 O9 . 1.402(3)
B3 O2 . 1.312(4)
B3 O6 . 1.376(4)
B3 O7 . 1.431(3)
B4 O1 . 1.391(4)
B4 O3 . 1.331(3)
B4 O9 . 1.392(3)
B5 O4 . 1.380(4)
B5 O7 . 1.416(4)
B5 O10 . 1.328(3)
