#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/67/7036795.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_7036795
loop_
_publ_author_name
'Förg, Katharina'
'Höppe, Henning A'
_publ_section_title
;
 Synthesis, crystal structure, optical and thermal properties of
 lanthanide hydrogen-polyphosphates Ln[H(PO3)4] (Ln = Tb, Dy, Ho).
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19163
_journal_page_last               19174
_journal_paper_doi               10.1039/c5dt02648b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'H O12 P4 Tb'
_chemical_formula_structural     Tb[H(PO3)4]
_chemical_formula_sum            'H O12 P4 Tb'
_chemical_formula_weight         475.81
_chemical_name_systematic
; 
Terbium Hydrogen-polyphosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1999(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6824(4)
_cell_length_b                   7.1042(2)
_cell_length_c                   9.6579(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.04
_cell_volume                     920.89(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    8.440
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0221
_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)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                2790
_reflns_number_total             3111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02648b2.cif
_cod_data_source_block           tb-hpo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036795--7036796.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7036795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
Tb1 Tb 0.729401(15) 0.05792(3) 0.05897(2) 0.00704(9) Uani 1 1 d .
P1 P 0.90133(8) -0.32485(16) 0.12591(13) 0.0083(3) Uani 1 1 d .
P2 P 0.90026(9) 0.15142(17) -0.18737(12) 0.0080(3) Uani 1 1 d .
P3 P 0.61157(9) -0.20990(17) 0.29579(12) 0.0077(2) Uani 1 1 d .
P4 P 0.59385(9) 0.40127(16) 0.20937(12) 0.0078(3) Uani 1 1 d .
OBR1 O 0.9446(3) -0.4771(5) 0.2377(3) 0.0135(7) Uani 1 1 d .
OBR2 O 0.9990(2) -0.2305(4) 0.0948(3) 0.0114(7) Uani 1 1 d .
OBR3 O 0.5802(2) -0.3766(4) 0.1876(3) 0.0117(7) Uani 1 1 d .
OBR4 O 0.5152(2) -0.1724(4) 0.3594(3) 0.0098(7) Uani 1 1 d .
OT1 O 0.8343(3) -0.1896(5) 0.1741(3) 0.0145(8) Uani 1 1 d .
OT2 O 0.8414(3) 0.0764(5) -0.0888(3) 0.0174(8) Uani 1 1 d .
OT3 O 0.8587(3) 0.2914(5) -0.2952(3) 0.0156(8) Uani 1 1 d .
OT4 O 0.6343(3) -0.0457(4) 0.2130(3) 0.0132(7) Uani 1 1 d .
OT5 O 0.6902(3) -0.2722(4) 0.4168(3) 0.0123(7) Uani 1 1 d .
OT6 O 0.6158(2) 0.3586(5) 0.3627(3) 0.0115(7) Uani 1 1 d .
OT7 O 0.6615(2) 0.3364(4) 0.1191(3) 0.0114(7) Uani 1 1 d .
OH1 O 0.8569(3) -0.4300(5) -0.0105(4) 0.0158(8) Uani 1 1 d D
H1 H 0.804(3) -0.350(8) -0.048(5) 0.050 Uiso 1 1 d D
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
OT4 Tb1 OT6 104.06(11) . 4_565
OT4 Tb1 OT2 163.75(12) . .
OT6 Tb1 OT2 84.12(11) 4_565 .
OT4 Tb1 OT3 102.67(12) . 4_566
OT6 Tb1 OT3 134.89(12) 4_565 4_566
OT2 Tb1 OT3 80.04(12) . 4_566
OT4 Tb1 OT7 78.71(11) . .
OT6 Tb1 OT7 75.15(11) 4_565 .
OT2 Tb1 OT7 117.27(11) . .
OT3 Tb1 OT7 75.31(11) 4_566 .
OT4 Tb1 OT1 80.04(11) . .
OT6 Tb1 OT1 145.45(11) 4_565 .
OT2 Tb1 OT1 85.32(11) . .
OT3 Tb1 OT1 74.79(11) 4_566 .
OT7 Tb1 OT1 138.15(11) . .
OT4 Tb1 OT5 90.43(11) . 4
OT6 Tb1 OT5 73.19(11) 4_565 4
OT2 Tb1 OT5 78.37(12) . 4
OT3 Tb1 OT5 141.89(12) 4_566 4
OT7 Tb1 OT5 142.76(11) . 4
OT1 Tb1 OT5 72.49(11) . 4
OT1 P1 OH1 115.1(2) . .
OT1 P1 OBR1 114.28(19) . .
OH1 P1 OBR1 106.86(19) . .
OT1 P1 OBR2 112.82(19) . .
OH1 P1 OBR2 104.64(18) . .
OBR1 P1 OBR2 101.82(18) . .
OT2 P2 OT3 121.4(2) . .
OT2 P2 OBR2 106.84(18) . 3_755
OT3 P2 OBR2 109.39(18) . 3_755
OT2 P2 OBR1 108.4(2) . 4
OT3 P2 OBR1 109.20(19) . 4
OBR2 P2 OBR1 99.38(17) 3_755 4
OT4 P3 OT5 117.4(2) . .
OT4 P3 OBR4 110.81(19) . .
OT5 P3 OBR4 105.91(18) . .
OT4 P3 OBR3 106.95(18) . .
OT5 P3 OBR3 110.90(19) . .
OBR4 P3 OBR3 104.05(18) . .
OT7 P4 OT6 120.07(19) . .
OT7 P4 OBR3 107.69(18) . 1_565
OT6 P4 OBR3 109.21(17) . 1_565
OT7 P4 OBR4 107.26(17) . 2_655
OT6 P4 OBR4 109.83(17) . 2_655
OBR3 P4 OBR4 101.08(17) 1_565 2_655
P1 OBR1 P2 135.9(2) . 4_556
P1 OBR2 P2 135.81(19) . 3_755
P3 OBR3 P4 130.0(2) . 1_545
P3 OBR4 P4 132.5(2) . 2_645
P1 OT1 Tb1 133.44(18) . .
P2 OT2 Tb1 161.1(2) . .
P2 OT3 Tb1 153.3(2) . 4_565
P3 OT4 Tb1 144.4(2) . .
P3 OT5 Tb1 136.8(2) . 4_556
P4 OT6 Tb1 138.45(19) . 4_566
P4 OT7 Tb1 138.75(19) . .
P1 OH1 H1 101(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 OT4 2.280(3) .
Tb1 OT6 2.284(3) 4_565
Tb1 OT2 2.292(3) .
Tb1 OT3 2.300(3) 4_566
Tb1 OT7 2.307(3) .
Tb1 OT1 2.402(3) .
Tb1 OT5 2.451(3) 4
P1 OT1 1.465(3) .
P1 OH1 1.533(3) .
P1 OBR1 1.561(3) .
P1 OBR2 1.575(3) .
P2 OT2 1.462(3) .
P2 OT3 1.472(3) .
P2 OBR2 1.593(3) 3_755
P2 OBR1 1.611(3) 4
P3 OT4 1.481(3) .
P3 OT5 1.494(3) .
P3 OBR4 1.581(3) .
P3 OBR3 1.583(3) .
P4 OT7 1.464(3) .
P4 OT6 1.484(3) .
P4 OBR3 1.598(3) 1_565
P4 OBR4 1.599(3) 2_655
OBR1 P2 1.611(3) 4_556
OBR2 P2 1.593(3) 3_755
OBR3 P4 1.598(3) 1_545
OBR4 P4 1.599(3) 2_645
OT3 Tb1 2.300(3) 4_565
OT5 Tb1 2.451(3) 4_556
OT6 Tb1 2.284(3) 4_566
OH1 H1 0.934(10) .
