#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:07:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179524 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342104.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_4342104
loop_
_publ_author_name
'Parker, T. Gannon'
'Chown, Amanda L.'
'Beehler, Austin'
'Pubbi, Divya'
'Cross, Justin N.'
'Albrecht-Schmitt, Thomas E'
_publ_section_title
;
 Ionothermal Synthesis of Tetranuclear Borate Clusters Containing f- and
 p-Block Metals.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              570
_journal_page_last               575
_journal_paper_doi               10.1021/ic502461d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'B22 La4 O36, (H2 O)13, (O H)6'
_chemical_formula_sum            'B22 H32 La4 O55'
_chemical_formula_weight         1705.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_sites_solution_hydrogens   notdet
_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                   18.1107(10)
_cell_length_b                   18.1107(10)
_cell_length_c                   18.1107(10)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.75
_cell_volume                     5940.3(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'SHELXP-97 (Sheldrick, 1997), CrystalMaker (Kohn, 1995)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '0.5° wide ω exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'I\ms microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54292
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sheltxprep
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_platon_squeeze_details          ' Ce4BO'
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1186P)²+6.9928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                2989
_reflns_number_total             3036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502461d_si_002.cif
_cod_data_source_block           g9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4342104--4342112.cif.
;
_cod_database_code               4342104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
B2 B -0.5000 -0.5000 -0.6670(4) 0.0414(14) Uani 1 2 d S . .
O6 O -0.5000 -0.5000 -0.5000 0.051(3) Uani 1 12 d S . .
B3 B -0.4460(3) -0.5540(3) -0.5540(3) 0.0396(17) Uani 1 3 d S . .
O5 O -0.4345(3) -0.5131(3) -0.6205(3) 0.0357(8) Uani 0.517(7) 1 d P A 1
O4 O -0.4870(7) -0.4330(7) -0.7133(8) 0.076(2) Uiso 0.499(11) 1 d P A 1
O2 O -0.4654(11) -0.3736(10) -0.8294(6) 0.112(4) Uani 0.503(11) 1 d P A 1
B1 B -0.4929(9) -0.4341(9) -0.7900(9) 0.060(2) Uiso 0.500(18) 1 d P A 1
O5' O -0.4862(4) -0.5660(4) -0.6214(4) 0.0357(8) Uani 0.483(7) 1 d P . 2
O4' O -0.4334(7) -0.4781(7) -0.7142(8) 0.076(2) Uiso 0.501(11) 1 d P A 2
O2' O -0.3759(12) -0.4664(10) -0.8292(6) 0.112(4) Uani 0.497(11) 1 d P A 2
B1' B -0.4325(9) -0.4930(9) -0.7907(9) 0.060(2) Uiso 0.500(18) 1 d P A 2
O3 O -0.5000 -0.5000 -0.8262(4) 0.108(4) Uani 1 2 d S . .
La1 La -0.382660(12) -0.382660(12) -0.617340(12) 0.04277(18) Uani 1 3 d S . .
O1 O -0.4248(3) -0.2758(3) -0.7239(3) 0.0638(11) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
La La -0.2871 2.4523 '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
O4' B2 O4' 112.1(11) 2_445 .
O4' B2 O5 155.7(5) 2_445 .
O4' B2 O5 74.1(6) . .
O4' B2 O5 74.1(6) 2_445 2_445
O4' B2 O5 155.7(5) . 2_445
O5 B2 O5 110.3(6) . 2_445
O4' B2 O5' 112.9(6) 2_445 2_445
O4' B2 O5' 103.7(6) . 2_445
O5 B2 O5' 86.9(4) . 2_445
O5 B2 O5' 54.1(4) 2_445 2_445
O4' B2 O5' 103.7(6) 2_445 .
O4' B2 O5' 112.9(6) . .
O5 B2 O5' 54.1(4) . .
O5 B2 O5' 86.9(4) 2_445 .
O5' B2 O5' 111.7(6) 2_445 .
O4' B2 O4 49.6(7) 2_445 2_445
O4' B2 O4 91.3(8) . 2_445
O5 B2 O4 108.5(6) . 2_445
O5 B2 O4 108.9(6) 2_445 2_445
O5' B2 O4 161.2(6) 2_445 2_445
O5' B2 O4 71.5(6) . 2_445
O4' B2 O4 91.3(8) 2_445 .
O4' B2 O4 49.6(7) . .
O5 B2 O4 108.9(6) . .
O5 B2 O4 108.5(6) 2_445 .
O5' B2 O4 71.5(6) 2_445 .
O5' B2 O4 161.2(6) . .
O4 B2 O4 111.8(11) 2_445 .
O4' B2 La1 150.4(5) 2_445 .
O4' B2 La1 56.7(5) . .
O5 B2 La1 53.1(2) . .
O5 B2 La1 105.8(3) 2_445 .
O5' B2 La1 53.5(3) 2_445 .
O5' B2 La1 105.9(3) . .
O4 B2 La1 144.9(5) 2_445 .
O4 B2 La1 60.2(5) . .
O4' B2 La1 56.7(5) 2_445 2_445
O4' B2 La1 150.4(5) . 2_445
O5 B2 La1 105.8(3) . 2_445
O5 B2 La1 53.1(2) 2_445 2_445
O5' B2 La1 105.9(3) 2_445 2_445
O5' B2 La1 53.5(3) . 2_445
O4 B2 La1 60.2(5) 2_445 2_445
O4 B2 La1 144.9(5) . 2_445
La1 B2 La1 146.7(2) . 2_445
B3 O6 B3 109.471(1) 4_544 .
B3 O6 B3 109.5 4_544 2_445
B3 O6 B3 109.471(1) . 2_445
B3 O6 B3 109.471(1) 4_544 3_454
B3 O6 B3 109.471(2) . 3_454
B3 O6 B3 109.471(3) 2_445 3_454
O5 B3 O5 112.9(4) 10_454 7_445
O5 B3 O5 112.9(4) 10_454 .
O5 B3 O5 112.9(4) 7_445 .
O5 B3 O5' 59.1(4) 10_454 .
O5 B3 O5' 147.6(9) 7_445 .
O5 B3 O5' 55.7(4) . .
O5 B3 O5' 147.6(9) 10_454 7_445
O5 B3 O5' 55.7(4) 7_445 7_445
O5 B3 O5' 59.1(4) . 7_445
O5' B3 O5' 112.2(4) . 7_445
O5 B3 O5' 55.7(4) 10_454 10_454
O5 B3 O5' 59.1(4) 7_445 10_454
O5 B3 O5' 147.6(9) . 10_454
O5' B3 O5' 112.2(4) . 10_454
O5' B3 O5' 112.2(4) 7_445 10_454
O5 B3 O6 105.8(5) 10_454 .
O5 B3 O6 105.8(5) 7_445 .
O5 B3 O6 105.8(5) . .
O5' B3 O6 106.5(5) . .
O5' B3 O6 106.5(5) 7_445 .
O5' B3 O6 106.5(5) 10_454 .
B3 O5 B2 116.6(5) . .
B3 O5 La1 121.1(4) . .
B2 O5 La1 99.3(3) . .
B1 O4 B2 122.3(12) . .
B1 O4 La1 134.0(10) . .
B2 O4 La1 91.4(6) . .
O3 B1 O2 118.1(13) . .
O3 B1 O4 119.9(14) . .
O2 B1 O4 118.0(14) . .
B3 O5' B2 116.1(5) . .
B3 O5' La1 120.2(4) . 2_445
B2 O5' La1 98.9(3) . 2_445
B2 O4' B1' 120.5(12) . .
B2 O4' La1 94.2(6) . .
B1' O4' La1 140.9(11) . .
O2' B1' O3 117.9(14) . .
O2' B1' O4' 117.1(15) . .
O3 B1' O4' 117.5(14) . .
B1 O3 B1 122.7(15) . 2_445
B1 O3 B1' 67.4(10) . .
B1 O3 B1' 86.5(11) 2_445 .
B1 O3 B1' 86.5(11) . 2_445
B1 O3 B1' 67.4(10) 2_445 2_445
B1' O3 B1' 124.7(15) . 2_445
O4' La1 O4' 116.23(19) . 8_454
O4' La1 O4' 116.23(19) . 11_544
O4' La1 O4' 116.23(19) 8_454 11_544
O4' La1 O5 40.9(3) . .
O4' La1 O5 86.3(3) 8_454 .
O4' La1 O5 112.6(3) 11_544 .
O4' La1 O5 112.6(3) . 8_454
O4' La1 O5 40.9(3) 8_454 8_454
O4' La1 O5 86.3(3) 11_544 8_454
O5 La1 O5 71.7(2) . 8_454
O4' La1 O5 86.3(3) . 11_544
O4' La1 O5 112.6(3) 8_454 11_544
O4' La1 O5 40.9(3) 11_544 11_544
O5 La1 O5 71.7(2) . 11_544
O5 La1 O5 71.7(2) 8_454 11_544
O4' La1 O5' 54.2(3) . 2_445
O4' La1 O5' 120.8(3) 8_454 2_445
O4' La1 O5' 69.0(3) 11_544 2_445
O5 La1 O5' 46.9(2) . 2_445
O5 La1 O5' 85.01(19) 8_454 2_445
O5 La1 O5' 32.2(2) 11_544 2_445
O4' La1 O5' 120.8(3) . 12_445
O4' La1 O5' 69.0(3) 8_454 12_445
O4' La1 O5' 54.2(3) 11_544 12_445
O5 La1 O5' 85.01(19) . 12_445
O5 La1 O5' 32.2(2) 8_454 12_445
O5 La1 O5' 46.9(2) 11_544 12_445
O5' La1 O5' 72.4(2) 2_445 12_445
O4' La1 O5' 69.0(3) . 7_445
O4' La1 O5' 54.2(3) 8_454 7_445
O4' La1 O5' 120.8(3) 11_544 7_445
O5 La1 O5' 32.2(2) . 7_445
O5 La1 O5' 46.9(2) 8_454 7_445
O5 La1 O5' 85.01(19) 11_544 7_445
O5' La1 O5' 72.4(2) 2_445 7_445
O5' La1 O5' 72.4(2) 12_445 7_445
O4' La1 O4 27.3(4) . .
O4' La1 O4 139.9(4) 8_454 .
O4' La1 O4 89.4(4) 11_544 .
O5 La1 O4 54.4(3) . .
O5 La1 O4 119.0(3) 8_454 .
O5 La1 O4 66.3(3) 11_544 .
O5' La1 O4 38.2(3) 2_445 .
O5' La1 O4 110.5(3) 12_445 .
O5' La1 O4 86.6(3) 7_445 .
O4' La1 O4 139.9(5) . 11_544
O4' La1 O4 89.4(4) 8_454 11_544
O4' La1 O4 27.3(4) 11_544 11_544
O5 La1 O4 119.0(3) . 11_544
O5 La1 O4 66.3(3) 8_454 11_544
O5 La1 O4 54.4(3) 11_544 11_544
O5' La1 O4 86.6(3) 2_445 11_544
O5' La1 O4 38.2(3) 12_445 11_544
O5' La1 O4 110.5(3) 7_445 11_544
O4 La1 O4 115.1(2) . 11_544
O4' La1 O4 89.4(4) . 8_454
O4' La1 O4 27.3(4) 8_454 8_454
O4' La1 O4 139.9(4) 11_544 8_454
O5 La1 O4 66.3(3) . 8_454
O5 La1 O4 54.4(3) 8_454 8_454
O5 La1 O4 119.0(3) 11_544 8_454
O5' La1 O4 110.5(3) 2_445 8_454
O5' La1 O4 86.6(3) 12_445 8_454
O5' La1 O4 38.2(3) 7_445 8_454
O4 La1 O4 115.1(2) . 8_454
O4 La1 O4 115.1(2) 11_544 8_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B2 O4' 1.529(14) 2_445
B2 O4' 1.529(14) .
B2 O5 1.474(7) .
B2 O5 1.474(7) 2_445
B2 O5' 1.474(8) 2_445
B2 O5' 1.474(8) .
B2 O4 1.494(14) 2_445
B2 O4 1.494(14) .
B2 La1 3.137(2) .
B2 La1 3.137(2) 2_445
O6 B3 1.693(11) 4_544
O6 B3 1.693(11) .
O6 B3 1.693(11) 2_445
O6 B3 1.693(11) 3_454
B3 O5 1.430(7) 10_454
B3 O5 1.430(7) 7_445
B3 O5 1.430(7) .
B3 O5' 1.438(7) .
B3 O5' 1.438(7) 7_445
B3 O5' 1.438(7) 10_454
O5 La1 2.542(6) .
O4 B1 1.39(2) .
O4 La1 2.724(13) .
O2 B1 1.40(2) .
B1 O3 1.368(17) .
O5' La1 2.551(6) 2_445
O4' B1' 1.41(2) .
O4' La1 2.629(13) .
O2' B1' 1.33(2) .
B1' O3 1.387(17) .
O3 B1 1.368(17) 2_445
O3 B1' 1.387(17) 2_445
La1 O4' 2.629(13) 8_454
La1 O4' 2.629(13) 11_544
La1 O5 2.542(6) 8_454
La1 O5 2.542(6) 11_544
La1 O5' 2.551(6) 2_445
La1 O5' 2.551(6) 12_445
La1 O5' 2.551(6) 7_445
La1 O4 2.724(13) 11_544
La1 O4 2.724(13) 8_454
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.010 -0.004 0.494 3563.7 360.3
