#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:14:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179959 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/53/7025365.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_7025365
loop_
_publ_author_name
'Zhang, Jian-Han'
'Li, Pei-Xin'
'Mao, Jiang-Gao'
_publ_section_title
;
 Ln2GeB2O8 (Ln = Nd, Sm-Tb): a series of luminescent lanthanide(III)
 borogermanates with a layered structure.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5301
_journal_page_last               5305
_journal_paper_doi               10.1039/b927300j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'B2 Ge Nd2 O8'
_chemical_formula_weight         510.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   13.7041(16)
_cell_length_b                   4.4820(5)
_cell_length_c                   9.4608(12)
_cell_measurement_reflns_used    703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.1526
_cell_volume                     581.10(12)
_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  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4002
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    22.752
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2233
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    5.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.849
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.0145(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+1.9468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                661
_reflns_number_total             667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927300j.txt
_cod_data_source_block           Nd2GeB2O8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7025365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Nd1 Nd 0.640210(17) 0.53989(7) 0.02601(3) 0.00427(18) Uani 1 1 d .
Ge1 Ge 0.5000 0.07566(17) 0.2500 0.0036(2) Uani 1 2 d S
B1 B 0.2007(4) 0.4666(11) 0.2056(6) 0.0034(10) Uani 1 1 d .
O1 O 0.1928(3) 0.4620(8) 0.0527(4) 0.0054(7) Uani 1 1 d .
O2 O 0.1057(2) 0.3495(8) 0.2664(3) 0.0055(7) Uani 1 1 d .
O3 O 0.2189(2) 0.7749(8) 0.2604(4) 0.0059(7) Uani 1 1 d .
O4 O 0.4955(2) 0.2941(9) 0.1007(4) 0.0092(7) Uani 1 1 d .
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 Nd1 O4 68.63(15) 5_665 .
O4 Nd1 O1 126.85(12) 5_665 5_665
O4 Nd1 O1 152.14(12) . 5_665
O4 Nd1 O2 94.45(12) 5_665 6_666
O4 Nd1 O2 82.14(12) . 6_666
O1 Nd1 O2 115.67(12) 5_665 6_666
O4 Nd1 O1 77.78(13) 5_665 4_565
O4 Nd1 O1 139.00(13) . 4_565
O1 Nd1 O1 68.37(11) 5_665 4_565
O2 Nd1 O1 77.60(12) 6_666 4_565
O4 Nd1 O1 111.51(13) 5_665 4
O4 Nd1 O1 84.90(13) . 4
O1 Nd1 O1 68.12(11) 5_665 4
O2 Nd1 O1 144.23(13) 6_666 4
O1 Nd1 O1 130.38(17) 4_565 4
O4 Nd1 O3 151.88(11) 5_665 6_656
O4 Nd1 O3 84.41(11) . 6_656
O1 Nd1 O3 80.98(12) 5_665 6_656
O2 Nd1 O3 73.35(11) 6_666 6_656
O1 Nd1 O3 122.16(12) 4_565 6_656
O1 Nd1 O3 72.29(12) 4 6_656
O4 Nd1 B1 101.59(13) 5_665 5_665
O4 Nd1 B1 142.67(14) . 5_665
O1 Nd1 B1 27.11(14) 5_665 5_665
O2 Nd1 B1 135.17(13) 6_666 5_665
O1 Nd1 B1 65.65(13) 4_565 5_665
O1 Nd1 B1 64.73(13) 4 5_665
O3 Nd1 B1 104.83(13) 6_656 5_665
O4 Nd1 Nd1 116.64(9) 5_665 8_765
O4 Nd1 Nd1 161.14(9) . 8_765
O1 Nd1 Nd1 40.48(8) 5_665 8_765
O2 Nd1 Nd1 79.42(8) 6_666 8_765
O1 Nd1 Nd1 39.06(9) 4_565 8_765
O1 Nd1 Nd1 108.02(9) 4 8_765
O3 Nd1 Nd1 86.55(8) 6_656 8_765
B1 Nd1 Nd1 55.94(11) 5_665 8_765
O4 Nd1 Nd1 146.03(9) 5_665 8_755
O4 Nd1 Nd1 113.11(9) . 8_755
O1 Nd1 Nd1 40.12(8) 5_665 8_755
O2 Nd1 Nd1 119.52(8) 6_666 8_755
O1 Nd1 Nd1 107.89(9) 4_565 8_755
O1 Nd1 Nd1 39.13(9) 4 8_755
O3 Nd1 Nd1 52.40(8) 6_656 8_755
B1 Nd1 Nd1 55.15(10) 5_665 8_755
Nd1 Nd1 Nd1 73.352(12) 8_765 8_755
O4 Nd1 Nd1 34.67(9) 5_665 5_665
O4 Nd1 Nd1 33.96(8) . 5_665
O1 Nd1 Nd1 154.13(9) 5_665 5_665
O2 Nd1 Nd1 87.88(8) 6_666 5_665
O1 Nd1 Nd1 109.51(9) 4_565 5_665
O1 Nd1 Nd1 99.54(9) 4 5_665
O3 Nd1 Nd1 118.01(8) 6_656 5_665
B1 Nd1 Nd1 127.32(11) 5_665 5_665
Nd1 Nd1 Nd1 147.893(11) 8_765 5_665
Nd1 Nd1 Nd1 137.500(11) 8_755 5_665
O4 Ge1 O4 110.6(3) 3_655 .
O4 Ge1 O2 106.44(16) 3_655 8_655
O4 Ge1 O2 111.54(15) . 8_655
O4 Ge1 O2 111.54(15) 3_655 6_656
O4 Ge1 O2 106.44(16) . 6_656
O2 Ge1 O2 110.4(2) 8_655 6_656
O1 B1 O3 113.2(4) . 8_655
O1 B1 O3 111.8(4) . .
O3 B1 O3 106.7(4) 8_655 .
O1 B1 O2 108.0(4) . .
O3 B1 O2 107.6(4) 8_655 .
O3 B1 O2 109.3(4) . .
O1 B1 Nd1 49.2(2) . 5_665
O3 B1 Nd1 73.7(3) 8_655 5_665
O3 B1 Nd1 97.9(3) . 5_665
O2 B1 Nd1 150.6(3) . 5_665
B1 O1 Nd1 103.7(3) . 5_665
B1 O1 Nd1 108.1(3) . 4_465
Nd1 O1 Nd1 100.82(13) 5_665 4_465
B1 O1 Nd1 109.6(3) . 4_455
Nd1 O1 Nd1 100.38(13) 5_665 4_455
Nd1 O1 Nd1 130.38(16) 4_465 4_455
B1 O2 Ge1 118.0(3) . 6_566
B1 O2 Nd1 109.6(3) . 6_556
Ge1 O2 Nd1 123.40(16) 6_566 6_556
B1 O3 B1 122.3(4) 8_665 .
B1 O3 Nd1 108.4(3) 8_665 6_566
B1 O3 Nd1 128.8(3) . 6_566
Ge1 O4 Nd1 129.21(17) . 5_665
Ge1 O4 Nd1 118.55(15) . .
Nd1 O4 Nd1 111.37(15) 5_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.334(3) 5_665
Nd1 O4 2.377(3) .
Nd1 O1 2.407(4) 5_665
Nd1 O2 2.451(3) 6_666
Nd1 O1 2.461(4) 4_565
Nd1 O1 2.476(4) 4
Nd1 O3 2.580(3) 6_656
Nd1 B1 3.091(6) 5_665
Nd1 Nd1 3.7519(5) 8_765
Nd1 Nd1 3.7519(5) 8_755
Nd1 Nd1 3.8907(7) 5_665
Ge1 O4 1.720(4) 3_655
Ge1 O4 1.720(4) .
Ge1 O2 1.775(3) 8_655
Ge1 O2 1.775(3) 6_656
B1 O1 1.450(7) .
B1 O3 1.491(6) 8_655
B1 O3 1.497(6) .
B1 O2 1.516(6) .
B1 Nd1 3.091(6) 5_665
O1 Nd1 2.407(4) 5_665
O1 Nd1 2.461(4) 4_465
O1 Nd1 2.476(4) 4_455
O2 Ge1 1.775(3) 6_566
O2 Nd1 2.451(3) 6_556
O3 B1 1.491(6) 8_665
O3 Nd1 2.580(3) 6_566
O4 Nd1 2.334(3) 5_665
