#------------------------------------------------------------------------------
#$Date: 2016-05-04 19:03:19 +0300 (Wed, 04 May 2016) $
#$Revision: 182504 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/50/4125024.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_4125024
loop_
_publ_author_name
'Yu, Hongwei'
'Young, Joshua'
'Wu, Hongping'
'Zhang, Weiguo'
'Rondinelli, James M.'
'Halasyamani, P. Shiv'
_publ_section_title
;
 Electronic, Crystal Chemistry, and Nonlinear Optical Property
 Relationships in the Dugganite A3B3CD2O14 Family.
;
_journal_issue                   14
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4984
_journal_page_last               4989
_journal_paper_doi               10.1021/jacs.6b02203
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_sum            'Mg3 O14 P2 Pb3 Te'
_chemical_formula_weight         1108.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   8.4072(4)
_cell_length_b                   8.4072(4)
_cell_length_c                   5.2158(5)
_cell_measurement_temperature    296(2)
_cell_volume                     319.27(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1788
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    42.168
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3184
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(9)
_refine_ls_extinction_coef       0.0098(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0140
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0328
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                463
_reflns_number_total             469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b02203_si_001.cif
_cod_data_source_block           Pb3Mg3TeP2O14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125021--4125026.cif.
;
_cod_original_sg_symbol_H-M      'P321 '
_cod_database_code               4125024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -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
Pb1 Pb 0.59639(4) 1.0000 1.0000 0.01231(13) Uani 1 2 d S
Te1 Te 1.0000 1.0000 1.0000 0.0054(2) Uani 1 6 d S
Mg1 Mg 1.2497(3) 1.0000 0.5000 0.0071(5) Uani 1 2 d S
P1 P 1.3333 0.6667 0.4569(5) 0.0066(5) Uani 1 3 d S
O1 O 0.9126(6) 0.7873(5) 1.2141(8) 0.0124(9) Uani 1 1 d .
O2 O 1.2829(8) 0.8058(6) 0.3479(9) 0.0207(11) Uani 1 1 d .
O3 O 1.3333 0.6667 0.7498(15) 0.022(2) Uani 1 3 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pb Pb -3.3944 10.1111 '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
O1 Pb1 O1 66.18(19) 4_557 3_675
O1 Pb1 Te1 33.09(10) 4_557 .
O1 Pb1 Te1 33.09(10) 3_675 .
O1 Te1 O1 170.4(3) 6_767 3_675
O1 Te1 O1 97.6(3) 6_767 2_765
O1 Te1 O1 89.47(18) 3_675 2_765
O1 Te1 O1 89.47(18) 6_767 5_677
O1 Te1 O1 97.6(3) 3_675 5_677
O1 Te1 O1 84.2(2) 2_765 5_677
O1 Te1 O1 89.47(18) 6_767 4_557
O1 Te1 O1 84.2(2) 3_675 4_557
O1 Te1 O1 170.4(3) 2_765 4_557
O1 Te1 O1 89.47(18) 5_677 4_557
O1 Te1 O1 84.2(2) 6_767 .
O1 Te1 O1 89.47(18) 3_675 .
O1 Te1 O1 89.47(18) 2_765 .
O1 Te1 O1 170.4(3) 5_677 .
O1 Te1 O1 97.6(3) 4_557 .
O1 Te1 Mg1 92.36(13) 6_767 1_556
O1 Te1 Mg1 90.64(13) 3_675 1_556
O1 Te1 Mg1 29.92(12) 2_765 1_556
O1 Te1 Mg1 113.68(12) 5_677 1_556
O1 Te1 Mg1 156.79(13) 4_557 1_556
O1 Te1 Mg1 59.59(13) . 1_556
O1 Te1 Mg1 156.79(13) 6_767 2_766
O1 Te1 Mg1 29.92(12) 3_675 2_766
O1 Te1 Mg1 59.59(13) 2_765 2_766
O1 Te1 Mg1 92.36(13) 5_677 2_766
O1 Te1 Mg1 113.68(12) 4_557 2_766
O1 Te1 Mg1 90.64(13) . 2_766
Mg1 Te1 Mg1 65.78(5) 1_556 2_766
O1 Te1 Mg1 90.64(13) 6_767 2_765
O1 Te1 Mg1 92.36(13) 3_675 2_765
O1 Te1 Mg1 113.68(12) 2_765 2_765
O1 Te1 Mg1 29.92(12) 5_677 2_765
O1 Te1 Mg1 59.59(13) 4_557 2_765
O1 Te1 Mg1 156.79(13) . 2_765
Mg1 Te1 Mg1 143.46(3) 1_556 2_765
Mg1 Te1 Mg1 102.34(7) 2_766 2_765
O1 Te1 Mg1 29.92(12) 6_767 .
O1 Te1 Mg1 156.79(13) 3_675 .
O1 Te1 Mg1 92.36(13) 2_765 .
O1 Te1 Mg1 59.59(13) 5_677 .
O1 Te1 Mg1 90.64(13) 4_557 .
O1 Te1 Mg1 113.68(12) . .
Mg1 Te1 Mg1 102.34(7) 1_556 .
Mg1 Te1 Mg1 143.46(3) 2_766 .
Mg1 Te1 Mg1 65.78(5) 2_765 .
O1 Te1 Mg1 59.59(13) 6_767 3_675
O1 Te1 Mg1 113.68(12) 3_675 3_675
O1 Te1 Mg1 156.79(13) 2_765 3_675
O1 Te1 Mg1 90.64(13) 5_677 3_675
O1 Te1 Mg1 29.92(12) 4_557 3_675
O1 Te1 Mg1 92.36(13) . 3_675
Mg1 Te1 Mg1 143.46(3) 1_556 3_675
Mg1 Te1 Mg1 143.46(3) 2_766 3_675
Mg1 Te1 Mg1 65.78(5) 2_765 3_675
Mg1 Te1 Mg1 65.78(5) . 3_675
O1 Te1 Mg1 113.68(12) 6_767 3_676
O1 Te1 Mg1 59.59(13) 3_675 3_676
O1 Te1 Mg1 90.64(13) 2_765 3_676
O1 Te1 Mg1 156.79(13) 5_677 3_676
O1 Te1 Mg1 92.36(13) 4_557 3_676
O1 Te1 Mg1 29.92(12) . 3_676
Mg1 Te1 Mg1 65.78(5) 1_556 3_676
Mg1 Te1 Mg1 65.78(5) 2_766 3_676
Mg1 Te1 Mg1 143.46(3) 2_765 3_676
Mg1 Te1 Mg1 143.46(3) . 3_676
Mg1 Te1 Mg1 102.34(7) 3_675 3_676
O1 Mg1 O1 128.8(3) 6_767 2_764
O1 Mg1 O2 105.67(19) 6_767 5_676
O1 Mg1 O2 102.34(19) 2_764 5_676
O1 Mg1 O2 102.34(19) 6_767 .
O1 Mg1 O2 105.67(19) 2_764 .
O2 Mg1 O2 111.9(4) 5_676 .
O1 Mg1 Te1 109.17(16) 6_767 1_554
O1 Mg1 Te1 29.53(12) 2_764 1_554
O2 Mg1 Te1 131.83(15) 5_676 1_554
O2 Mg1 Te1 92.01(15) . 1_554
O1 Mg1 Te1 29.53(12) 6_767 .
O1 Mg1 Te1 109.17(16) 2_764 .
O2 Mg1 Te1 92.01(15) 5_676 .
O2 Mg1 Te1 131.84(15) . .
Te1 Mg1 Te1 102.34(7) 1_554 .
O1 Mg1 Mg1 82.03(13) 6_767 2_765
O1 Mg1 Mg1 52.44(14) 2_764 2_765
O2 Mg1 Mg1 97.10(18) 5_676 2_765
O2 Mg1 Mg1 147.79(17) . 2_765
Te1 Mg1 Mg1 57.11(3) 1_554 2_765
Te1 Mg1 Mg1 57.11(3) . 2_765
O1 Mg1 Mg1 52.44(14) 6_767 3_675
O1 Mg1 Mg1 82.03(13) 2_764 3_675
O2 Mg1 Mg1 147.79(17) 5_676 3_675
O2 Mg1 Mg1 97.10(19) . 3_675
Te1 Mg1 Mg1 57.11(3) 1_554 3_675
Te1 Mg1 Mg1 57.11(3) . 3_675
Mg1 Mg1 Mg1 60.0 2_765 3_675
O3 P1 O2 111.68(18) . .
O3 P1 O2 111.68(18) . 3_775
O2 P1 O2 107.2(2) . 3_775
O3 P1 O2 111.68(18) . 2_755
O2 P1 O2 107.2(2) . 2_755
O2 P1 O2 107.2(2) 3_775 2_755
Te1 O1 Mg1 120.6(2) . 3_676
Te1 O1 Pb1 104.80(17) . 2_765
Mg1 O1 Pb1 133.65(19) 3_676 2_765
P1 O2 Mg1 133.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.354(4) 4_557
Pb1 O1 2.354(4) 3_675
Pb1 Te1 3.3932(4) .
Te1 O1 1.916(4) 6_767
Te1 O1 1.916(4) 3_675
Te1 O1 1.916(4) 2_765
Te1 O1 1.916(4) 5_677
Te1 O1 1.916(4) 4_557
Te1 O1 1.916(4) .
Te1 Mg1 3.3477(16) 1_556
Te1 Mg1 3.3477(16) 2_766
Te1 Mg1 3.3477(16) 2_765
Te1 Mg1 3.3477(16) .
Te1 Mg1 3.3477(16) 3_675
Te1 Mg1 3.3477(16) 3_676
Mg1 O1 1.939(4) 6_767
Mg1 O1 1.939(4) 2_764
Mg1 O2 1.957(4) 5_676
Mg1 O2 1.957(4) .
Mg1 Te1 3.3477(16) 1_554
Mg1 Mg1 3.636(4) 2_765
Mg1 Mg1 3.636(4) 3_675
P1 O3 1.528(8) .
P1 O2 1.539(4) .
P1 O2 1.539(4) 3_775
P1 O2 1.539(4) 2_755
O1 Mg1 1.939(4) 3_676
O1 Pb1 2.354(4) 2_765
