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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7218107
loop_
_publ_author_name
'Yang, Hui'
'Hu, Chun-Li'
'Song, Junling'
'Mao, Jianggao'
_publ_section_title
;
 β-BaGa[B4O8(OH)](H2O) and Ba4Ga[B10O18(OH)5](H2O): New Barium
 Galloborates Featuring Unusual [B4O8(OH)]5- and [B10O18(OH)5]11- Clusters
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA06564F
_journal_year                    2014
_chemical_formula_sum            'B4 Ba Ga H3 O10'
_chemical_formula_weight         413.32
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.946(8)
_cell_angle_beta                 91.245(7)
_cell_angle_gamma                119.145(9)
_cell_formula_units_Z            2
_cell_length_a                   7.0811(6)
_cell_length_b                   7.1144(7)
_cell_length_c                   9.8431(8)
_cell_measurement_reflns_used    1868
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3103
_cell_measurement_theta_min      3.3524
_cell_volume                     406.26(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2730
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    8.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48699
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1654
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0386
_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)+(0.0504P)²+0.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1539
_reflns_number_total             1654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra06564f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        406.26(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' B4 Ba Ga H3 O10'
_cod_database_code               7218107
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.92110(6) 0.70641(6) 0.29276(4) 0.01159(16) Uani 1 1 d .
Ga1 Ga 0.60897(11) 1.08973(12) 0.38169(8) 0.0094(2) Uani 1 1 d .
B2 B 0.2991(12) 0.6005(13) 0.2935(9) 0.0118(15) Uani 1 1 d .
B4 B 0.4414(12) 0.3649(13) 0.3440(9) 0.0121(15) Uani 1 1 d .
B3 B 0.0627(12) 0.2505(12) 0.3543(8) 0.0105(14) Uani 1 1 d .
B1 B 0.3716(12) 0.7607(13) 0.0900(9) 0.0112(14) Uani 1 1 d .
O4 O 0.4699(7) 0.5419(8) 0.3030(5) 0.0129(10) Uani 1 1 d U
O7 O 0.6200(7) 0.3546(8) 0.3792(5) 0.0128(10) Uani 1 1 d .
O6 O 0.2338(7) 0.2024(8) 0.3560(6) 0.0146(10) Uani 1 1 d .
O9 O -0.1181(7) 0.1107(7) 0.3990(5) 0.0103(9) Uani 1 1 d U
O5 O 0.0886(7) 0.4306(7) 0.3201(5) 0.0119(10) Uani 1 1 d .
O8 O 0.3676(7) 0.8252(7) 0.3979(5) 0.0107(9) Uani 1 1 d .
O3 O 0.2473(7) 0.5919(7) 0.1458(5) 0.0161(11) Uani 1 1 d .
O1 O 0.3135(8) 0.6958(8) -0.0576(6) 0.0206(11) Uani 1 1 d .
H8A H 0.3664 0.8103 -0.0810 0.025 Uiso 1 1 calc R
O2 O 0.5389(8) 0.9678(8) 0.1725(5) 0.0205(11) Uani 1 1 d .
O1W O 0.8939(13) 0.8211(11) 0.0578(7) 0.053(2) Uani 1 1 d .
H1WA H 0.8291 0.7005 -0.0170 0.080 Uiso 1 1 d R
H1WB H 0.8205 0.8880 0.0693 0.080 Uiso 1 1 d R
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'
H H 0.0000 0.0000 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Ba1 O1 72.38(17) . 2_665
O1W Ba1 O7 131.82(19) . .
O1 Ba1 O7 69.48(15) 2_665 .
O1W Ba1 O5 125.8(2) . 1_655
O1 Ba1 O5 74.64(15) 2_665 1_655
O7 Ba1 O5 69.73(12) . 1_655
O1W Ba1 O4 92.9(2) . .
O1 Ba1 O4 73.99(15) 2_665 .
O7 Ba1 O4 48.98(13) . .
O5 Ba1 O4 117.51(13) 1_655 .
O1W Ba1 O9 74.95(18) . 1_665
O1 Ba1 O9 132.25(14) 2_665 1_665
O7 Ba1 O9 111.59(13) . 1_665
O5 Ba1 O9 152.73(14) 1_655 1_665
O4 Ba1 O9 73.90(12) . 1_665
O1W Ba1 O8 112.4(2) . 1_655
O1 Ba1 O8 114.47(14) 2_665 1_655
O7 Ba1 O8 109.60(12) . 1_655
O5 Ba1 O8 48.97(12) 1_655 1_655
O4 Ba1 O8 154.63(13) . 1_655
O9 Ba1 O8 109.73(12) 1_665 1_655
O1W Ba1 O9 144.22(16) . 2_666
O1 Ba1 O9 143.06(13) 2_665 2_666
O7 Ba1 O9 80.00(13) . 2_666
O5 Ba1 O9 75.61(13) 1_655 2_666
O4 Ba1 O9 101.46(13) . 2_666
O9 Ba1 O9 77.85(13) 1_665 2_666
O8 Ba1 O9 56.76(12) 1_655 2_666
O1W Ba1 O6 69.45(17) . 1_665
O1 Ba1 O6 139.58(15) 2_665 1_665
O7 Ba1 O6 149.83(15) . 1_665
O5 Ba1 O6 118.73(13) 1_655 1_665
O4 Ba1 O6 120.33(13) . 1_665
O9 Ba1 O6 46.74(12) 1_665 1_665
O8 Ba1 O6 69.93(12) 1_655 1_665
O9 Ba1 O6 75.02(13) 2_666 1_665
O1W Ba1 O3 82.0(2) . 1_655
O1 Ba1 O3 71.33(14) 2_665 1_655
O7 Ba1 O3 111.54(12) . 1_655
O5 Ba1 O3 46.84(12) 1_655 1_655
O4 Ba1 O3 144.87(13) . 1_655
O9 Ba1 O3 136.24(11) 1_665 1_655
O8 Ba1 O3 47.26(13) 1_655 1_655
O9 Ba1 O3 102.73(12) 2_666 1_655
O6 Ba1 O3 90.49(12) 1_665 1_655
O1W Ba1 B2 108.4(2) . 1_655
O1 Ba1 B2 87.03(18) 2_665 1_655
O7 Ba1 B2 97.95(16) . 1_655
O5 Ba1 B2 28.40(15) 1_655 1_655
O4 Ba1 B2 145.78(16) . 1_655
O9 Ba1 B2 136.61(17) 1_665 1_655
O8 Ba1 B2 27.62(17) 1_655 1_655
O9 Ba1 B2 76.84(17) 2_666 1_655
O6 Ba1 B2 92.62(16) 1_665 1_655
O3 Ba1 B2 27.50(17) 1_655 1_655
O1W Ba1 B4 112.2(2) . .
O1 Ba1 B4 67.94(17) 2_665 .
O7 Ba1 B4 24.38(17) . .
O5 Ba1 B4 93.05(16) 1_655 .
O4 Ba1 B4 24.74(17) . .
O9 Ba1 B4 94.20(16) 1_665 .
O8 Ba1 B4 133.39(17) 1_655 .
O9 Ba1 B4 92.43(17) 2_666 .
O6 Ba1 B4 140.36(16) 1_665 .
O3 Ba1 B4 129.14(15) 1_655 .
B2 Ba1 B4 121.45(19) 1_655 .
O7 Ga1 O9 114.67(19) 1_565 1_665
O7 Ga1 O8 127.93(19) 1_565 .
O9 Ga1 O8 116.66(19) 1_665 .
O7 Ga1 O2 90.1(2) 1_565 .
O9 Ga1 O2 95.8(2) 1_665 .
O8 Ga1 O2 93.0(2) . .
O7 Ga1 O8 93.99(19) 1_565 2_676
O9 Ga1 O8 90.26(19) 1_665 2_676
O8 Ga1 O8 77.7(2) . 2_676
O2 Ga1 O8 170.48(18) . 2_676
O8 B2 O4 111.3(6) . .
O8 B2 O3 110.6(5) . .
O4 B2 O3 109.7(6) . .
O8 B2 O5 108.1(6) . .
O4 B2 O5 111.7(5) . .
O3 B2 O5 105.3(5) . .
O8 B2 Ba1 68.8(3) . 1_455
O4 B2 Ba1 175.2(5) . 1_455
O3 B2 Ba1 74.3(3) . 1_455
O5 B2 Ba1 64.3(3) . 1_455
O7 B4 O4 118.5(6) . .
O7 B4 O6 120.3(6) . .
O4 B4 O6 121.1(6) . .
O7 B4 Ba1 58.1(3) . .
O4 B4 Ba1 61.0(3) . .
O6 B4 Ba1 175.0(5) . .
O5 B3 O9 124.6(6) . .
O5 B3 O6 121.0(6) . .
O9 B3 O6 114.3(6) . .
O5 B3 Ba1 156.4(5) . 1_445
O9 B3 Ba1 60.0(3) . 1_445
O6 B3 Ba1 62.3(3) . 1_445
O5 B3 Ba1 117.9(5) . 2_666
O9 B3 Ba1 58.9(3) . 2_666
O6 B3 Ba1 87.8(4) . 2_666
Ba1 B3 Ba1 84.88(17) 1_445 2_666
O2 B1 O1 123.2(6) . .
O2 B1 O3 122.6(7) . .
O1 B1 O3 114.2(6) . .
B4 O4 B2 123.3(5) . .
B4 O4 Ba1 94.3(4) . .
B2 O4 Ba1 142.0(4) . .
B4 O7 Ga1 124.0(4) . 1_545
B4 O7 Ba1 97.5(4) . .
Ga1 O7 Ba1 130.6(2) 1_545 .
B4 O6 B3 118.2(5) . .
B4 O6 Ba1 145.0(4) . 1_445
B3 O6 Ba1 92.7(3) . 1_445
B3 O9 Ga1 126.2(4) . 1_445
B3 O9 Ba1 96.1(4) . 1_445
Ga1 O9 Ba1 121.6(2) 1_445 1_445
B3 O9 Ba1 97.6(4) . 2_666
Ga1 O9 Ba1 108.70(19) 1_445 2_666
Ba1 O9 Ba1 102.15(13) 1_445 2_666
B3 O5 B2 123.5(5) . .
B3 O5 Ba1 148.9(4) . 1_455
B2 O5 Ba1 87.3(3) . 1_455
B2 O8 Ga1 120.1(4) . .
B2 O8 Ga1 126.7(4) . 2_676
Ga1 O8 Ga1 102.3(2) . 2_676
B2 O8 Ba1 83.6(3) . 1_455
Ga1 O8 Ba1 119.08(18) . 1_455
Ga1 O8 Ba1 103.59(17) 2_676 1_455
B1 O3 B2 125.2(5) . .
B1 O3 Ba1 107.7(4) . 1_455
B2 O3 Ba1 78.2(4) . 1_455
B1 O1 Ba1 138.0(4) . 2_665
B1 O1 H8A 109.5 . .
Ba1 O1 H8A 112.6 2_665 .
B1 O2 Ga1 126.3(4) . .
Ba1 O1W H1WA 109.5 . .
Ba1 O1W H1WB 109.0 . .
H1WA O1W H1WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O1W 2.699(6) .
Ba1 O1 2.766(5) 2_665
Ba1 O7 2.767(4) .
Ba1 O5 2.809(4) 1_655
Ba1 O4 2.833(4) .
Ba1 O9 2.912(4) 1_665
Ba1 O8 2.920(4) 1_655
Ba1 O9 2.931(5) 2_666
Ba1 O6 2.965(4) 1_665
Ba1 O3 3.063(5) 1_655
Ba1 B2 3.114(7) 1_655
Ba1 B4 3.232(7) .
Ga1 O7 1.855(4) 1_565
Ga1 O9 1.865(4) 1_665
Ga1 O8 1.882(4) .
Ga1 O2 1.932(5) .
Ga1 O8 2.055(5) 2_676
B2 O8 1.453(9) .
B2 O4 1.468(9) .
B2 O3 1.469(9) .
B2 O5 1.483(8) .
B2 Ba1 3.114(7) 1_455
B4 O7 1.346(9) .
B4 O4 1.356(9) .
B4 O6 1.394(8) .
B3 O5 1.347(8) .
B3 O9 1.364(8) .
B3 O6 1.411(8) .
B3 Ba1 3.344(7) 1_445
B3 Ba1 3.392(8) 2_666
B1 O2 1.339(9) .
B1 O1 1.375(9) .
B1 O3 1.376(8) .
O7 Ga1 1.855(4) 1_545
O6 Ba1 2.965(4) 1_445
O9 Ga1 1.865(4) 1_445
O9 Ba1 2.912(4) 1_445
O9 Ba1 2.931(5) 2_666
O5 Ba1 2.809(4) 1_455
O8 Ga1 2.055(5) 2_676
O8 Ba1 2.920(4) 1_455
O3 Ba1 3.063(5) 1_455
O1 Ba1 2.766(5) 2_665
O1 H8A 0.8200 .
O1W H1WA 0.8499 .
O1W H1WB 0.8501 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H8A O2 0.82 1.89 2.700(7) 168.7 2_675
O1W H1WA O3 0.85 1.89 2.696(8) 158.2 2_665
