#------------------------------------------------------------------------------
#$Date: 2017-07-11 13:26:40 +0200 (mar 11 de jul de 2017) $
#$Revision: 198632 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/66/7206622.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_7206622
loop_
_publ_author_name
'Zhang, Lijuan'
'Xu, Sheng'
'Zhou, Yunshan'
'Zheng, Xiaorui'
'Yu, Chao'
'Shi, Zonghai'
'Hassan, Sadaf ul'
'Chen, Chao'
_publ_section_title
;
 Two isomorphous 3-D lanthanide oxalatophosphonate frameworks based on
 glyphosate: syntheses, crystal structures, and luminescence properties
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6511
_journal_paper_doi               10.1039/c1ce05489a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C10 H18.92 N2 O20.46 P2 Tb2'
_chemical_formula_weight         874.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.528(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.069(3)
_cell_length_b                   10.443(2)
_cell_length_c                   15.714(3)
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     2283.2(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7783
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.386
_exptl_absorpt_correction_T_max  0.4684
_exptl_absorpt_correction_T_min  0.3615
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0224
_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)+(0.0252P)²+7.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                2325
_reflns_number_total             2551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05489a.txt
_cod_data_source_block           bo645
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2283.0(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.560314(11) 0.222338(15) 0.063907(10) 0.00540(6) Uani 1 1 d . . .
P1 P 0.79595(7) 0.40082(9) 0.09764(6) 0.00808(19) Uani 1 1 d . . .
O1 O 0.70382(18) 0.3283(3) 0.08730(16) 0.0137(5) Uani 1 1 d . . .
O2 O 0.76945(18) 0.5478(3) 0.09812(18) 0.0166(6) Uani 1 1 d . . .
H2O H 0.8213 0.5939 0.1084 0.020 Uiso 1 1 d R . .
O3 O 0.86585(19) 0.3746(2) 0.03770(17) 0.0145(6) Uani 1 1 d . . .
O4 O 0.92759(17) 0.3624(2) 0.48107(15) 0.0104(5) Uani 1 1 d . . .
O5 O 0.90580(19) 0.5130(2) 0.37836(16) 0.0125(5) Uani 1 1 d . . .
O6 O 0.61320(18) 0.2334(2) 0.21982(16) 0.0091(5) Uani 1 1 d . . .
O7 O 0.57112(17) 0.1975(2) 0.34991(16) 0.0086(5) Uani 1 1 d . . .
O8 O 0.50752(19) 0.4329(2) 0.10259(17) 0.0143(6) Uani 1 1 d . . .
O9 O 0.46868(19) 0.6323(2) 0.05745(17) 0.0146(6) Uani 1 1 d . . .
N1 N 0.7872(2) 0.3622(3) 0.26817(19) 0.0130(7) Uani 1 1 d . . .
H0A H 0.7644 0.4437 0.2745 0.016 Uiso 1 1 calc R . .
H0B H 0.7359 0.3121 0.2455 0.016 Uiso 1 1 calc R . .
C1 C 0.8569(3) 0.3665(4) 0.2056(2) 0.0165(8) Uani 1 1 d . . .
H1A H 0.8905 0.2832 0.2057 0.020 Uiso 1 1 calc R . .
H1B H 0.9057 0.4335 0.2233 0.020 Uiso 1 1 calc R . .
C2 C 0.8266(3) 0.3119(4) 0.3546(3) 0.0173(9) Uani 1 1 d . . .
H2A H 0.8624 0.2320 0.3475 0.021 Uiso 1 1 calc R . .
H2B H 0.7725 0.2904 0.3857 0.021 Uiso 1 1 calc R . .
C3 C 0.8927(3) 0.4050(3) 0.4083(2) 0.0077(7) Uani 1 1 d . . .
C4 C 0.5535(2) 0.2159(3) 0.2701(2) 0.0068(7) Uani 1 1 d . . .
C5 C 0.4929(3) 0.5189(4) 0.0461(2) 0.0117(7) Uani 1 1 d . . .
O10 O 0.6287(4) 0.5355(5) 0.2670(4) 0.0257(17) Uani 0.539(7) 1 d P A 1
O10' O 0.6950(6) 0.5803(7) 0.3182(6) 0.045(3) Uani 0.461(7) 1 d P A 2
O10" O 0.5000 0.5622(9) 0.2500 0.023(2) Uani 0.461(7) 2 d SP A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
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'
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 Tb1 O1 80.98(9) 7_655 .
O3 Tb1 O4 81.22(9) 7_655 8_455
O1 Tb1 O4 154.91(9) . 8_455
O3 Tb1 O5 76.85(9) 7_655 4_645
O1 Tb1 O5 105.10(9) . 4_645
O4 Tb1 O5 87.84(9) 8_455 4_645
O3 Tb1 O9 76.52(9) 7_655 5_665
O1 Tb1 O9 82.24(9) . 5_665
O4 Tb1 O9 76.52(9) 8_455 5_665
O5 Tb1 O9 150.82(9) 4_645 5_665
O3 Tb1 O8 140.33(9) 7_655 .
O1 Tb1 O8 79.45(10) . .
O4 Tb1 O8 103.80(9) 8_455 .
O5 Tb1 O8 141.78(9) 4_645 .
O9 Tb1 O8 66.90(9) 5_665 .
O3 Tb1 O6 128.37(9) 7_655 .
O1 Tb1 O6 71.75(9) . .
O4 Tb1 O6 133.34(9) 8_455 .
O5 Tb1 O6 69.51(8) 4_645 .
O9 Tb1 O6 138.27(9) 5_665 .
O8 Tb1 O6 76.48(8) . .
O3 Tb1 O7 143.12(8) 7_655 2_655
O1 Tb1 O7 132.88(9) . 2_655
O4 Tb1 O7 69.91(9) 8_455 2_655
O5 Tb1 O7 79.55(9) 4_645 2_655
O9 Tb1 O7 116.49(9) 5_665 2_655
O8 Tb1 O7 71.03(8) . 2_655
O6 Tb1 O7 66.25(8) . 2_655
O3 P1 O1 118.99(15) . .
O3 P1 O2 111.18(15) . .
O1 P1 O2 107.01(15) . .
O3 P1 C1 106.87(17) . .
O1 P1 C1 106.50(17) . .
O2 P1 C1 105.42(18) . .
P1 O1 Tb1 176.73(17) . .
P1 O2 H2O 110.3 . .
P1 O3 Tb1 160.83(16) . 7_655
C3 O4 Tb1 146.1(2) . 8_556
C3 O5 Tb1 135.8(2) . 4_655
C4 O6 Tb1 119.5(2) . .
C4 O7 Tb1 118.7(2) . 2_655
C5 O8 Tb1 119.6(2) . .
C5 O9 Tb1 119.9(2) . 5_665
C2 N1 C1 114.9(3) . .
C2 N1 H0A 108.5 . .
C1 N1 H0A 108.5 . .
C2 N1 H0B 108.5 . .
C1 N1 H0B 108.5 . .
H0A N1 H0B 107.5 . .
N1 C1 P1 110.8(2) . .
N1 C1 H1A 109.5 . .
P1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
P1 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N1 C2 C3 113.5(3) . .
N1 C2 H2A 108.9 . .
C3 C2 H2A 108.9 . .
N1 C2 H2B 108.9 . .
C3 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
O5 C3 O4 127.2(3) . .
O5 C3 C2 118.9(3) . .
O4 C3 C2 113.9(3) . .
O6 C4 O7 127.0(3) . .
O6 C4 C4 116.6(4) . 2_655
O7 C4 C4 116.4(4) . 2_655
O9 C5 O8 126.5(4) . .
O9 C5 C5 116.8(4) . 5_665
O8 C5 C5 116.7(4) . 5_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3 2.268(3) 7_655
Tb1 O1 2.284(2) .
Tb1 O4 2.290(2) 8_455
Tb1 O5 2.387(3) 4_645
Tb1 O9 2.424(3) 5_665
Tb1 O8 2.427(3) .
Tb1 O6 2.455(3) .
Tb1 O7 2.462(3) 2_655
P1 O3 1.485(3) .
P1 O1 1.489(3) .
P1 O2 1.580(3) .
P1 C1 1.820(4) .
O2 H2O 0.8692 .
O3 Tb1 2.268(3) 7_655
O4 C3 1.257(4) .
O4 Tb1 2.290(2) 8_556
O5 C3 1.246(4) .
O5 Tb1 2.387(3) 4_655
O6 C4 1.249(4) .
O7 C4 1.256(4) .
O7 Tb1 2.462(3) 2_655
O8 C5 1.258(4) .
O9 C5 1.252(4) .
O9 Tb1 2.424(3) 5_665
N1 C2 1.484(5) .
N1 C1 1.489(5) .
N1 H0A 0.9200 .
N1 H0B 0.9200 .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.514(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 C4 1.544(7) 2_655
C5 C5 1.544(7) 5_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 P1 O1 Tb1 -63(3) . .
O2 P1 O1 Tb1 64(3) . .
C1 P1 O1 Tb1 176(3) . .
O3 Tb1 O1 P1 67(3) 7_655 .
O4 Tb1 O1 P1 22(3) 8_455 .
O5 Tb1 O1 P1 141(3) 4_645 .
O9 Tb1 O1 P1 -10(3) 5_665 .
O8 Tb1 O1 P1 -78(3) . .
O6 Tb1 O1 P1 -157(3) . .
O7 Tb1 O1 P1 -129(3) 2_655 .
O1 P1 O3 Tb1 -13.3(6) . 7_655
O2 P1 O3 Tb1 -138.3(5) . 7_655
C1 P1 O3 Tb1 107.1(5) . 7_655
O3 Tb1 O6 C4 -136.6(2) 7_655 .
O1 Tb1 O6 C4 161.5(3) . .
O4 Tb1 O6 C4 -18.0(3) 8_455 .
O5 Tb1 O6 C4 -83.9(2) 4_645 .
O9 Tb1 O6 C4 107.2(3) 5_665 .
O8 Tb1 O6 C4 78.4(2) . .
O7 Tb1 O6 C4 3.4(2) 2_655 .
O3 Tb1 O8 C5 22.0(3) 7_655 .
O1 Tb1 O8 C5 83.7(3) . .
O4 Tb1 O8 C5 -70.8(3) 8_455 .
O5 Tb1 O8 C5 -175.2(2) 4_645 .
O9 Tb1 O8 C5 -2.3(3) 5_665 .
O6 Tb1 O8 C5 157.3(3) . .
O7 Tb1 O8 C5 -133.5(3) 2_655 .
C2 N1 C1 P1 169.4(2) . .
O3 P1 C1 N1 -167.6(3) . .
O1 P1 C1 N1 -39.4(3) . .
O2 P1 C1 N1 74.1(3) . .
C1 N1 C2 C3 74.0(4) . .
Tb1 O5 C3 O4 -29.4(6) 4_655 .
Tb1 O5 C3 C2 149.4(3) 4_655 .
Tb1 O4 C3 O5 -78.2(6) 8_556 .
Tb1 O4 C3 C2 103.0(4) 8_556 .
N1 C2 C3 O5 2.2(5) . .
N1 C2 C3 O4 -178.9(3) . .
Tb1 O6 C4 O7 167.4(3) . .
Tb1 O6 C4 C4 -12.1(3) . 2_655
Tb1 O7 C4 O6 164.2(3) 2_655 .
Tb1 O7 C4 C4 -16.3(2) 2_655 2_655
Tb1 O9 C5 O8 -177.9(3) 5_665 .
Tb1 O9 C5 C5 2.7(5) 5_665 5_665
Tb1 O8 C5 O9 -177.5(3) . .
Tb1 O8 C5 C5 1.9(5) . 5_665
