#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:36:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180087 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/33/7053332.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_7053332
loop_
_publ_author_name
'Zhang, Na'
'Sun, Zhengang'
'Zhu, Yanyu'
'Zhang, Jing'
'Liu, Lei'
'Huang, Cuiying'
'Lu, Xin'
'Wang, Weinan'
'Tong, Fei'
_publ_section_title
;
 Synthesis, crystal structure and luminescence properties of eight new
 lanthanide carboxyphosphonates with a 3D framework structure
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2429
_journal_paper_doi               10.1039/b9nj00456d
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C7 H19 N O9 P Y'
_chemical_formula_weight         381.11
_chemical_name_systematic
;
?
;
_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                 95.290(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5234(10)
_cell_length_b                   13.349(2)
_cell_length_c                   20.586(4)
_cell_measurement_reflns_used    1896
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.51
_cell_volume                     1511.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8943
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.000
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3074
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.392
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0708
_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)+(0.1218P)²+8.7191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2248
_reflns_number_gt                2432
_reflns_number_total             3448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00456d.txt
_cod_data_source_block           szg111
_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 2.4.2 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      P21/c
_cod_database_code               7053332
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
Y1 Y 0.37360(12) 0.86825(5) 1.02790(3) 0.0164(2) Uani 1 1 d .
P1 P 0.0916(3) 0.97953(14) 0.91490(9) 0.0158(4) Uani 1 1 d .
O1 O 0.3202(9) 1.0201(4) 0.9545(2) 0.0188(11) Uani 1 1 d .
O2 O 0.0425(9) 0.8781(4) 0.9459(3) 0.0198(11) Uani 1 1 d .
O3 O -0.1226(10) 1.0496(4) 0.9093(3) 0.0229(12) Uani 1 1 d .
O4 O -0.3027(10) 0.7512(4) 0.5658(3) 0.0277(13) Uani 1 1 d .
O5 O -0.4951(11) 0.6790(5) 0.6406(3) 0.0314(14) Uani 1 1 d .
O6 O 0.5708(10) 0.8203(4) 0.9357(3) 0.0252(12) Uani 1 1 d .
H6C H 0.6272 0.7621 0.9426 0.038 Uiso 1 1 d R
H6D H 0.4709 0.8199 0.9024 0.038 Uiso 1 1 d R
O7 O 0.1594(11) 0.7192(5) 1.0352(3) 0.0335(14) Uani 1 1 d .
H7A H 0.2247 0.6835 1.0655 0.050 Uiso 1 1 d R
H7B H 0.0158 0.7329 1.0419 0.050 Uiso 1 1 d R
O1W O 0.5344(10) 0.6098(4) 0.8784(3) 0.0244(12) Uani 1 1 d U
H1WA H 0.6370 0.5677 0.8946 0.037 Uiso 1 1 d R
H1WB H 0.4028 0.5801 0.8666 0.037 Uiso 1 1 d R
O2W O 0.3169(16) 0.5721(7) 0.7406(4) 0.062(2) Uani 1 1 d .
H2WA H 0.2180 0.5987 0.7122 0.093 Uiso 1 1 d R
H2WB H 0.4561 0.5705 0.7279 0.093 Uiso 1 1 d R
N1 N 0.0085(12) 0.9175(5) 0.7836(3) 0.0208(13) Uani 1 1 d .
C1 C 0.1889(13) 0.9631(6) 0.8334(3) 0.0195(15) Uani 1 1 d .
H1A H 0.2348 1.0282 0.8174 0.023 Uiso 1 1 calc R
H1B H 0.3336 0.9216 0.8368 0.023 Uiso 1 1 calc R
C2 C 0.0900(16) 0.9304(7) 0.7170(4) 0.0284(18) Uani 1 1 d .
H2A H 0.2434 0.8959 0.7146 0.034 Uiso 1 1 calc R
H2B H 0.1160 1.0010 0.7089 0.034 Uiso 1 1 calc R
C3 C -0.0967(17) 0.8893(6) 0.6651(4) 0.0281(18) Uani 1 1 d .
H3B H -0.0383 0.8979 0.6225 0.034 Uiso 1 1 calc R
H3A H -0.2474 0.9265 0.6658 0.034 Uiso 1 1 calc R
C4 C -0.1442(15) 0.7784(6) 0.6768(4) 0.0231(16) Uani 1 1 d .
H4A H 0.0098 0.7429 0.6740 0.028 Uiso 1 1 calc R
C5 C -0.2157(17) 0.7640(7) 0.7453(4) 0.031(2) Uani 1 1 d .
H5A H -0.2302 0.6929 0.7539 0.038 Uiso 1 1 calc R
H5B H -0.3735 0.7944 0.7487 0.038 Uiso 1 1 calc R
C6 C -0.0328(17) 0.8096(6) 0.7960(4) 0.031(2) Uani 1 1 d .
H6B H -0.0907 0.8018 0.8388 0.037 Uiso 1 1 calc R
H6A H 0.1202 0.7739 0.7960 0.037 Uiso 1 1 calc R
C7 C -0.3279(15) 0.7338(6) 0.6251(4) 0.0238(17) 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
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'
Y Y -2.7962 3.5667 '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 Y1 O1 94.5(2) 3_577 3_677
O3 Y1 O6 160.4(2) 3_577 .
O1 Y1 O6 85.04(19) 3_677 .
O3 Y1 O7 92.0(2) 3_577 .
O1 Y1 O7 158.7(2) 3_677 .
O6 Y1 O7 95.5(2) . .
O3 Y1 O2 84.65(19) 3_577 .
O1 Y1 O2 126.40(18) 3_677 .
O6 Y1 O2 79.97(19) . .
O7 Y1 O2 74.4(2) . .
O3 Y1 O5 74.16(19) 3_577 4_676
O1 Y1 O5 82.3(2) 3_677 4_676
O6 Y1 O5 125.01(19) . 4_676
O7 Y1 O5 80.0(2) . 4_676
O2 Y1 O5 146.0(2) . 4_676
O3 Y1 O4 126.62(19) 3_577 4_676
O1 Y1 O4 82.3(2) 3_677 4_676
O6 Y1 O4 72.83(19) . 4_676
O7 Y1 O4 77.6(2) . 4_676
O2 Y1 O4 138.46(19) . 4_676
O5 Y1 O4 52.54(18) 4_676 4_676
O3 Y1 O1 84.76(18) 3_577 .
O1 Y1 O1 67.12(19) 3_677 .
O6 Y1 O1 76.94(18) . .
O7 Y1 O1 133.80(19) . .
O2 Y1 O1 59.42(16) . .
O5 Y1 O1 141.28(19) 4_676 .
O4 Y1 O1 138.39(18) 4_676 .
O3 Y1 C7 100.2(2) 3_577 4_676
O1 Y1 C7 79.9(2) 3_677 4_676
O6 Y1 C7 99.0(2) . 4_676
O7 Y1 C7 79.0(2) . 4_676
O2 Y1 C7 153.1(2) . 4_676
O5 Y1 C7 26.1(2) 4_676 4_676
O4 Y1 C7 26.5(2) 4_676 4_676
O1 Y1 C7 147.0(2) . 4_676
O3 Y1 P1 84.45(14) 3_577 .
O1 Y1 P1 97.05(13) 3_677 .
O6 Y1 P1 76.16(14) . .
O7 Y1 P1 103.77(16) . .
O2 Y1 P1 29.40(13) . .
O5 Y1 P1 158.45(14) 4_676 .
O4 Y1 P1 148.93(13) 4_676 .
O1 Y1 P1 30.03(11) . .
C7 Y1 P1 174.56(18) 4_676 .
O3 P1 O2 114.4(3) . .
O3 P1 O1 115.0(3) . .
O2 P1 O1 105.0(3) . .
O3 P1 C1 107.5(3) . .
O2 P1 C1 110.9(3) . .
O1 P1 C1 103.5(3) . .
O3 P1 Y1 134.5(2) . .
O2 P1 Y1 49.6(2) . .
O1 P1 Y1 55.4(2) . .
C1 P1 Y1 118.0(3) . .
P1 O1 Y1 152.1(3) . 3_677
P1 O1 Y1 94.5(2) . .
Y1 O1 Y1 112.88(19) 3_677 .
P1 O2 Y1 101.0(3) . .
P1 O3 Y1 140.9(3) . 3_577
C7 O4 Y1 92.6(5) . 4_475
C7 O5 Y1 94.0(5) . 4_475
Y1 O6 H6C 107.7 . .
Y1 O6 H6D 109.9 . .
H6C O6 H6D 109.5 . .
Y1 O7 H7A 110.3 . .
Y1 O7 H7B 108.6 . .
H7A O7 H7B 110.5 . .
H1WA O1W H1WB 109.4 . .
H2WA O2W H2WB 110.5 . .
C2 N1 C1 110.2(6) . .
C2 N1 C6 109.5(6) . .
C1 N1 C6 112.4(6) . .
N1 C1 P1 116.5(5) . .
N1 C1 H1A 108.2 . .
P1 C1 H1A 108.2 . .
N1 C1 H1B 108.2 . .
P1 C1 H1B 108.2 . .
H1A C1 H1B 107.3 . .
N1 C2 C3 111.2(7) . .
N1 C2 H2A 109.4 . .
C3 C2 H2A 109.4 . .
N1 C2 H2B 109.4 . .
C3 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C2 C3 C4 110.8(7) . .
C2 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
C2 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
H3B C3 H3A 108.1 . .
C5 C4 C7 112.8(7) . .
C5 C4 C3 109.5(7) . .
C7 C4 C3 112.4(7) . .
C5 C4 H4A 107.2 . .
C7 C4 H4A 107.2 . .
C3 C4 H4A 107.2 . .
C4 C5 C6 112.2(7) . .
C4 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N1 C6 C5 112.0(7) . .
N1 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
N1 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
H6B C6 H6A 107.9 . .
O4 C7 O5 120.5(7) . .
O4 C7 C4 118.6(7) . .
O5 C7 C4 120.8(7) . .
O4 C7 Y1 60.8(4) . 4_475
O5 C7 Y1 60.0(4) . 4_475
C4 C7 Y1 172.9(5) . 4_475
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O3 2.264(5) 3_577
Y1 O1 2.258(5) 3_677
Y1 O6 2.362(5) .
Y1 O7 2.327(6) .
Y1 O2 2.375(5) .
Y1 O5 2.450(6) 4_676
Y1 O4 2.468(6) 4_676
Y1 O1 2.529(5) .
Y1 C7 2.823(8) 4_676
Y1 P1 3.0620(19) .
P1 O3 1.504(5) .
P1 O2 1.531(5) .
P1 O1 1.537(5) .
P1 C1 1.822(7) .
O1 Y1 2.258(5) 3_677
O3 Y1 2.264(5) 3_577
O4 C7 1.263(10) .
O4 Y1 2.468(6) 4_475
O5 C7 1.244(10) .
O5 Y1 2.450(6) 4_475
O6 H6C 0.8450 .
O6 H6D 0.8387 .
O7 H7A 0.8388 .
O7 H7B 0.8380 .
O1W H1WA 0.8441 .
O1W H1WB 0.8437 .
O2W H2WA 0.8409 .
O2W H2WB 0.8349 .
N1 C2 1.491(10) .
N1 C1 1.492(9) .
N1 C6 1.485(11) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.517(11) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.527(11) .
C3 H3B 0.9700 .
C3 H3A 0.9700 .
C4 C5 1.510(11) .
C4 C7 1.523(10) .
C4 H4A 0.9800 .
C5 C6 1.513(11) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6B 0.9700 .
C6 H6A 0.9700 .
C7 Y1 2.823(8) 4_475
