#------------------------------------------------------------------------------
#$Date: 2020-04-05 12:56:45 +0200 (dom 05 de abr de 2020) $
#$Revision: 250319 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/14/7701446.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_7701446
loop_
_publ_author_name
'Tang, Ruling'
'Hu, Chunli'
'Feng, Jianghe'
'Fang, Zhi'
'Chen, Yan'
'Kong, Fang'
'Mao, Jianggao'
_publ_section_title
;
 Sr₅TeO₂(BO₃)₄ and
 NaSr₅(BO₃)(SiO₄)₂: two
 inorganic metal borate derivatives with diverse zero dimensional anions.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3743
_journal_page_last               3749
_journal_paper_doi               10.1039/c9dt03839f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'B4 O14 Sr5 Te'
_chemical_formula_weight         832.94
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-07-01 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6005(3)
_cell_length_b                   7.6005(3)
_cell_length_c                   10.4006(10)
_cell_measurement_reflns_used    1327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2730
_cell_measurement_theta_min      3.2950
_cell_volume                     600.82(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       CCD
_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  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3897
_diffrn_reflns_theta_full        29.42
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    24.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53257
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.0075(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0309
_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)+(0.0366P)²+0.5502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                357
_reflns_number_total             430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03839f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7701445--7701446.cif.'
_cod_database_code               7701446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'y-1/2, x-1/2, z-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
Sr1 Sr 0.33005(6) 0.16995(6) 0.2500 0.0155(3) Uani 1 2 d S
Sr2 Sr 0.0000 0.0000 0.0000 0.0133(3) Uani 1 8 d S
Te1 Te 0.5000 0.5000 0.0000 0.0106(3) Uani 1 8 d S
B1 B 0.1377(8) 0.3664(8) 0.0000 0.0090(13) Uani 1 2 d S
O1 O 0.0939(3) 0.2987(4) 0.1140(2) 0.0168(6) Uani 1 1 d .
O2 O 0.2438(5) 0.5266(5) 0.0000 0.0183(9) Uani 1 2 d S
O3 O 0.5000 0.5000 0.1792(5) 0.0194(12) Uani 1 4 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0172(3) 0.0172(3) 0.0119(4) -0.00463(13) -0.00463(13) 0.0039(2)
Sr2 0.0117(4) 0.0117(4) 0.0163(6) 0.000 0.000 0.000
Te1 0.0107(3) 0.0107(3) 0.0105(4) 0.000 0.000 0.000
B1 0.011(3) 0.011(3) 0.005(3) 0.000 0.000 0.002(3)
O1 0.0163(15) 0.0219(15) 0.0123(15) 0.0049(12) 0.0008(11) 0.0029(12)
O2 0.012(2) 0.018(2) 0.025(2) 0.000 0.000 0.0021(16)
O3 0.0232(19) 0.0232(19) 0.012(3) 0.000 0.000 0.000
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'
Te Te -0.5308 1.6751 '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
O3 Te1 O3 180.0 . 9_665
O3 Te1 O2 90.0 . 10_565
O3 Te1 O2 90.0 9_665 10_565
O3 Te1 O2 90.0 . 9_665
O3 Te1 O2 90.0 9_665 9_665
O2 Te1 O2 90.0 10_565 9_665
O3 Te1 O2 90.0 . 2_655
O3 Te1 O2 90.0 9_665 2_655
O2 Te1 O2 180.0 10_565 2_655
O2 Te1 O2 90.0 9_665 2_655
O3 Te1 O2 90.0 . .
O3 Te1 O2 90.0 9_665 .
O2 Te1 O2 90.0 10_565 .
O2 Te1 O2 180.0 9_665 .
O2 Te1 O2 90.0 2_655 .
O1 B1 O1 125.3(5) 11 .
O1 B1 O2 117.3(2) 11 .
O1 B1 O2 117.3(2) . .
B1 O2 Te1 117.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O3 1.864(5) .
Te1 O3 1.864(5) 9_665
Te1 O2 1.958(4) 10_565
Te1 O2 1.958(4) 9_665
Te1 O2 1.958(4) 2_655
Te1 O2 1.958(4) .
B1 O1 1.335(4) 11
B1 O1 1.335(4) .
B1 O2 1.461(6) .
