#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/45/2224558.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_2224558
loop_
_publ_author_name
'Jiao, Zhi-Wei'
'Wang, Ru-Ji'
'Wang, Xiao-Qing'
'Shen, De-Zhong'
'Shen, Guang-Qiu'
_publ_section_title
;
 LaZnB₅O₁₀, the first lanthanum zinc borate
;
_journal_coeditor_code           BR2126
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i1
_journal_paper_doi               10.1107/S1600536809050922
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'La Zn B5 O10'
_chemical_formula_structural     'La Zn (B5 O10)'
_chemical_formula_sum            'B5 La O10 Zn'
_chemical_formula_weight         418.33
_chemical_name_common            'lanthanum zinc pentaborate'
_chemical_name_systematic
;
Lanthanum zinc pentaborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.667(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7923(19)
_cell_length_b                   7.629(2)
_cell_length_c                   9.566(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.81
_cell_volume                     641.0(3)
_computing_cell_refinement       'XSCANS (Bruker, 2001)'
_computing_data_collection       'XSCANS (Bruker, 2001)'
_computing_data_reduction        'XSCANS (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3122
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.370
_exptl_absorpt_correction_T_max  0.3466
_exptl_absorpt_correction_T_min  0.2590
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.810
_refine_diff_density_min         -1.634
_refine_ls_extinction_coef       0.133(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0355
_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)+(0.0010P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                2174
_reflns_number_total             2318
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2126.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224558
_cod_database_fobs_code          2224558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La La1 0.18084(3) 0.68446(4) 0.23425(3) 0.00861(13) Uani d . 1 . .
Zn Zn1 0.88916(7) 0.41215(8) 0.38049(7) 0.01160(16) Uani d . 1 . .
O O1 0.4743(4) 0.7209(5) 0.2592(4) 0.0097(6) Uani d . 1 . .
O O2 0.5128(4) 0.4196(5) 0.1869(4) 0.0105(6) Uani d . 1 . .
O O3 0.6830(4) 0.5372(5) 0.3613(4) 0.0104(6) Uani d . 1 . .
O O4 0.5839(4) 0.9780(5) 0.3570(4) 0.0099(6) Uani d . 1 . .
O O5 0.3289(4) 0.8921(5) 0.4150(4) 0.0097(6) Uani d . 1 . .
O O6 0.5383(4) 0.7202(5) 0.5088(4) 0.0102(6) Uani d . 1 . .
O O7 0.8125(4) 1.1547(5) 0.3721(4) 0.0100(6) Uani d . 1 . .
O O8 0.6912(4) 0.3737(5) 0.0101(4) 0.0098(6) Uani d . 1 . .
O O9 0.5056(4) 0.1522(5) 0.0688(4) 0.0101(6) Uani d . 1 . .
O O10 0.7299(4) 0.5391(5) 0.6081(4) 0.0112(6) Uani d . 1 . .
B B1 0.5877(6) 0.5824(7) 0.2330(5) 0.0082(8) Uani d . 1 . .
B B2 0.5734(6) 0.3144(7) 0.0839(6) 0.0096(9) Uani d . 1 . .
B B3 0.4843(6) 0.8275(7) 0.3895(6) 0.0092(9) Uani d . 1 . .
B B4 0.7168(6) 1.0340(7) 0.4479(5) 0.0093(9) Uani d . 1 . .
B B5 0.6498(6) 0.5943(7) 0.4924(6) 0.0092(8) Uani d . 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'
Zn Zn 0.2839 1.4301 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O10 La1 O10 3_666 4_575 148.99(6) ?
O10 La1 O6 3_666 4_575 150.84(13) ?
O10 La1 O6 4_575 4_575 55.60(12) ?
O10 La1 O9 3_666 2 70.71(13) ?
O10 La1 O9 4_575 2 124.81(12) ?
O6 La1 O9 4_575 2 110.05(12) ?
O10 La1 O1 3_666 . 73.86(13) ?
O10 La1 O1 4_575 . 76.04(12) ?
O6 La1 O1 4_575 . 119.66(12) ?
O9 La1 O1 2 . 127.52(12) ?
O10 La1 O2 3_666 2 120.59(12) ?
O10 La1 O2 4_575 2 71.71(12) ?
O6 La1 O2 4_575 2 75.30(12) ?
O9 La1 O2 2 2 53.55(12) ?
O1 La1 O2 . 2 124.01(12) ?
O10 La1 O5 3_666 . 82.96(13) ?
O10 La1 O5 4_575 . 73.55(12) ?
O6 La1 O5 4_575 . 126.16(12) ?
O9 La1 O5 2 . 83.62(12) ?
O1 La1 O5 . . 54.44(12) ?
O2 La1 O5 2 . 72.95(12) ?
O10 La1 O5 3_666 2_545 74.93(12) ?
O10 La1 O5 4_575 2_545 117.16(12) ?
O6 La1 O5 4_575 2_545 77.42(12) ?
O9 La1 O5 2 2_545 108.04(12) ?
O1 La1 O5 . 2_545 98.43(12) ?
O2 La1 O5 2 2_545 136.90(12) ?
O5 La1 O5 . 2_545 149.36(8) ?
O10 La1 O8 3_666 3_665 107.11(12) ?
O10 La1 O8 4_575 3_665 68.05(12) ?
O6 La1 O8 4_575 3_665 61.25(12) ?
O9 La1 O8 2 3_665 159.02(12) ?
O1 La1 O8 . 3_665 69.00(12) ?
O2 La1 O8 2 3_665 132.27(12) ?
O5 La1 O8 . 3_665 117.15(11) ?
O5 La1 O8 2_545 3_665 52.70(11) ?
O3 Zn1 O7 . 1_545 98.79(16) ?
O3 Zn1 O9 . 4_666 125.64(15) ?
O7 Zn1 O9 1_545 4_666 87.47(15) ?
O3 Zn1 O9 . 2_655 89.60(15) ?
O7 Zn1 O9 1_545 2_655 166.66(15) ?
O9 Zn1 O9 4_666 2_655 79.20(16) ?
O3 Zn1 O1 . 2_645 135.44(14) ?
O7 Zn1 O1 1_545 2_645 64.12(14) ?
O9 Zn1 O1 4_666 2_645 95.83(14) ?
O9 Zn1 O1 2_655 2_645 116.27(14) ?
O3 Zn1 O4 . 2_645 86.69(14) ?
O7 Zn1 O4 1_545 2_645 102.25(14) ?
O9 Zn1 O4 4_666 2_645 144.77(14) ?
O9 Zn1 O4 2_655 2_645 88.49(14) ?
O1 Zn1 O4 2_645 2_645 60.35(13) ?
O2 B1 O7 . 2_645 112.7(4) ?
O2 B1 O1 . . 111.0(4) ?
O7 B1 O1 2_645 . 106.0(4) ?
O2 B1 O3 . . 106.2(4) ?
O7 B1 O3 2_645 . 108.5(4) ?
O1 B1 O3 . . 112.4(4) ?
O8 B2 O9 . . 125.6(5) ?
O8 B2 O2 . . 120.1(5) ?
O9 B2 O2 . . 114.4(4) ?
O6 B3 O5 . . 108.9(4) ?
O6 B3 O4 . . 115.0(4) ?
O5 B3 O4 . . 109.5(4) ?
O6 B3 O1 . . 110.6(4) ?
O5 B3 O1 . . 107.5(4) ?
O4 B3 O1 . . 105.1(4) ?
O7 B4 O4 . . 110.2(4) ?
O7 B4 O5 . 3_676 112.4(4) ?
O4 B4 O5 . 3_676 112.6(4) ?
O7 B4 O8 . 2_655 109.2(4) ?
O4 B4 O8 . 2_655 108.6(4) ?
O5 B4 O8 3_676 2_655 103.5(4) ?
O10 B5 O3 . . 121.6(5) ?
O10 B5 O6 . . 117.9(4) ?
O3 B5 O6 . . 120.4(5) ?
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
La1 O10 3_666 2.385(4) ?
La1 O10 4_575 2.478(4) ?
La1 O6 4_575 2.549(4) ?
La1 O9 2 2.566(4) ?
La1 O1 . 2.595(4) ?
La1 O2 2 2.608(4) ?
La1 O5 . 2.643(4) ?
La1 O5 2_545 2.648(4) ?
La1 O8 3_665 2.678(4) ?
Zn1 O3 . 2.049(4) ?
Zn1 O7 1_545 2.077(4) ?
Zn1 O9 4_666 2.088(4) ?
Zn1 O9 2_655 2.099(4) ?
Zn1 O1 2_645 2.346(4) ?
Zn1 O4 2_645 2.350(4) ?
B1 O1 . 1.482(6) ?
B3 O1 . 1.488(7) ?
B2 O2 . 1.396(6) ?
B1 O2 . 1.464(7) ?
B5 O3 . 1.372(6) ?
B1 O3 . 1.495(6) ?
B3 O4 . 1.486(7) ?
B4 O4 . 1.486(7) ?
B3 O5 . 1.484(6) ?
B4 O5 3_676 1.500(6) ?
B5 O6 . 1.387(6) ?
B3 O6 . 1.466(7) ?
B4 O7 . 1.462(7) ?
B1 O7 2_645 1.472(6) ?
B2 O8 . 1.358(6) ?
B4 O8 2_655 1.511(7) ?
B2 O9 . 1.378(7) ?
B5 O10 . 1.351(6) ?
