#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015624.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_7015624
loop_
_publ_author_name
'Zhu, Yan-Yu'
'Sun, Zhen-Gang'
'Tong, Fei'
'Liu, Zhong-Min'
'Huang, Cui-Ying'
'Wang, Wei-Nan'
'Jiao, Cheng-Qi'
'Wang, Cheng-Lin'
'Li, Chao'
'Chen, Kai'
_publ_section_title
;
 Hydrothermal synthesis, crystal structures, and luminescent properties
 of a series of new lanthanide oxalatophosphonates with a layer
 architecture.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5584
_journal_page_last               5590
_journal_paper_doi               10.1039/c0dt01781g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C11 H18 Gd N O12 P2'
_chemical_formula_weight         575.45
_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                 126.617(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.425(17)
_cell_length_b                   8.924(5)
_cell_length_c                   17.391(10)
_cell_measurement_reflns_used    1445
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.07
_cell_measurement_theta_min      2.34
_cell_volume                     3541(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9327
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  0.7928
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.553
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0445
_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)+(0.0441P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                2547
_reflns_number_total             3469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01781g.txt
_cod_data_source_block           szg98
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015624
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
Gd1 Gd 0.247790(16) 0.63886(4) 0.61962(3) 0.01862(13) Uani 1 1 d . . .
P1 P 0.37277(9) 0.7443(2) 0.62380(14) 0.0221(4) Uani 1 1 d . . .
P2 P 0.26772(9) 1.0447(2) 0.56905(14) 0.0220(5) Uani 1 1 d . . .
O1 O 0.3382(2) 0.6520(5) 0.6458(4) 0.0249(12) Uani 1 1 d . . .
O2 O 0.3404(2) 0.8287(6) 0.5311(4) 0.0238(12) Uani 1 1 d . . .
O3 O 0.4232(2) 0.6508(6) 0.6373(4) 0.0340(14) Uani 1 1 d . . .
H3A H 0.4228 0.6627 0.5888 0.051 Uiso 1 1 d R . .
O4 O 0.2544(2) 0.8924(5) 0.5838(4) 0.0246(12) Uani 1 1 d . . .
O5 O 0.2607(2) 1.0717(6) 0.4773(4) 0.0290(13) Uani 1 1 d . . .
O6 O 0.2307(2) 1.1623(6) 0.5799(4) 0.0297(13) Uani 1 1 d . . .
H6A H 0.2323 1.2468 0.5604 0.044 Uiso 1 1 d R . .
O7 O 0.3078(2) 0.7768(6) 0.7717(3) 0.0256(12) Uani 1 1 d . . .
O8 O 0.3084(2) 0.9604(6) 0.8598(4) 0.0260(13) Uani 1 1 d . . .
O9 O 0.1905(2) 0.7688(6) 0.6637(4) 0.0307(14) Uani 1 1 d . . .
O10 O 0.1917(2) 0.9495(6) 0.7555(4) 0.0293(13) Uani 1 1 d . . .
O1W O 0.4295(4) 0.6739(8) 0.4962(5) 0.069(2) Uani 1 1 d . . .
H1WA H 0.4578 0.6493 0.4940 0.103 Uiso 1 1 d R . .
H1WB H 0.4022 0.7155 0.4441 0.103 Uiso 1 1 d R . .
O2W O 0.0745(4) 0.1078(9) 0.6049(6) 0.085(3) Uani 1 1 d . . .
H2WA H 0.0508 0.0633 0.6121 0.128 Uiso 1 1 d R . .
H2WB H 0.0949 0.1703 0.6496 0.128 Uiso 1 1 d R . .
N1 N 0.3787(3) 0.9675(7) 0.7433(4) 0.0244(15) Uani 1 1 d . . .
H1A H 0.3520 0.9035 0.7385 0.029 Uiso 1 1 d R . .
C1 C 0.4145(3) 0.8758(9) 0.7229(6) 0.0300(19) Uani 1 1 d . . .
H1B H 0.4347 0.9433 0.7089 0.036 Uiso 1 1 d R . .
H1C H 0.4442 0.8235 0.7801 0.036 Uiso 1 1 d R . .
C2 C 0.3434(3) 1.0911(9) 0.6706(6) 0.033(2) Uani 1 1 d . . .
H2A H 0.3413 1.1729 0.7033 0.039 Uiso 1 1 d R . .
H2B H 0.3652 1.1238 0.6475 0.039 Uiso 1 1 d R . .
C3 C 0.4177(4) 1.0303(10) 0.8457(6) 0.034(2) Uani 1 1 d . . .
H3B H 0.3932 1.0859 0.8567 0.041 Uiso 1 1 d R . .
H3C H 0.4343 0.9487 0.8894 0.041 Uiso 1 1 d R . .
C4 C 0.4678(3) 1.1222(10) 0.8654(6) 0.031(2) Uani 1 1 d . . .
C5 C 0.5227(4) 1.0609(11) 0.9130(6) 0.039(2) Uani 1 1 d . . .
H5 H 0.5284 0.9610 0.9318 0.047 Uiso 1 1 calc R . .
C6 C 0.5702(4) 1.1458(11) 0.9338(6) 0.040(2) Uani 1 1 d . . .
H6 H 0.6075 1.1040 0.9679 0.048 Uiso 1 1 calc R . .
C7 C 0.5611(4) 1.2934(11) 0.9029(7) 0.047(3) Uani 1 1 d . . .
H7 H 0.5923 1.3508 0.9156 0.056 Uiso 1 1 calc R . .
C8 C 0.5069(4) 1.3536(11) 0.8545(7) 0.043(2) Uani 1 1 d . . .
H8 H 0.5012 1.4519 0.8328 0.052 Uiso 1 1 calc R . .
C9 C 0.4598(4) 1.2735(10) 0.8365(6) 0.036(2) Uani 1 1 d . . .
H9 H 0.4232 1.3186 0.8056 0.043 Uiso 1 1 calc R . .
C10 C 0.2833(3) 0.8652(8) 0.7939(5) 0.0184(15) Uani 1 1 d . . .
C11 C 0.2164(3) 0.8602(9) 0.7333(5) 0.0239(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'
Gd Gd -0.1653 3.9035 '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
_geom_angle_publ_flag
O2 Gd1 O1 122.48(18) 7_566 . ?
O2 Gd1 O4 77.74(17) 7_566 . ?
O1 Gd1 O4 75.73(17) . . ?
O2 Gd1 O8 83.43(18) 7_566 4_546 ?
O1 Gd1 O8 138.59(17) . 4_546 ?
O4 Gd1 O8 145.30(18) . 4_546 ?
O2 Gd1 O5 73.83(18) 7_566 7_566 ?
O1 Gd1 O5 79.41(18) . 7_566 ?
O4 Gd1 O5 122.78(18) . 7_566 ?
O8 Gd1 O5 78.15(18) 4_546 7_566 ?
O2 Gd1 O7 137.78(18) 7_566 . ?
O1 Gd1 O7 77.75(17) . . ?
O4 Gd1 O7 72.13(18) . . ?
O8 Gd1 O7 105.36(18) 4_546 . ?
O5 Gd1 O7 148.10(17) 7_566 . ?
O2 Gd1 O9 79.81(18) 7_566 . ?
O1 Gd1 O9 140.53(18) . . ?
O4 Gd1 O9 78.73(19) . . ?
O8 Gd1 O9 69.36(19) 4_546 . ?
O5 Gd1 O9 140.05(18) 7_566 . ?
O7 Gd1 O9 65.97(17) . . ?
O2 Gd1 O10 142.72(18) 7_566 4_546 ?
O1 Gd1 O10 75.72(17) . 4_546 ?
O4 Gd1 O10 139.32(17) . 4_546 ?
O8 Gd1 O10 66.14(18) 4_546 4_546 ?
O5 Gd1 O10 79.05(18) 7_566 4_546 ?
O7 Gd1 O10 73.95(19) . 4_546 ?
O9 Gd1 O10 106.97(19) . 4_546 ?
O1 P1 O2 118.5(3) . . ?
O1 P1 O3 110.7(3) . . ?
O2 P1 O3 110.6(3) . . ?
O1 P1 C1 105.6(4) . . ?
O2 P1 C1 109.3(3) . . ?
O3 P1 C1 100.5(3) . . ?
O4 P2 O5 116.6(3) . . ?
O4 P2 O6 109.6(3) . . ?
O5 P2 O6 110.1(3) . . ?
O4 P2 C2 108.3(3) . . ?
O5 P2 C2 108.8(4) . . ?
O6 P2 C2 102.6(4) . . ?
P1 O1 Gd1 142.5(3) . . ?
P1 O2 Gd1 146.4(3) . 7_566 ?
P1 O3 H3A 108.8 . . ?
P2 O4 Gd1 171.6(3) . . ?
P2 O5 Gd1 120.4(3) . 7_566 ?
P2 O6 H6A 110.6 . . ?
C10 O7 Gd1 119.3(5) . . ?
C10 O8 Gd1 120.9(4) . 4_556 ?
C11 O9 Gd1 119.0(5) . . ?
C11 O10 Gd1 118.5(5) . 4_556 ?
H1WA O1W H1WB 110.5 . . ?
H2WA O2W H2WB 110.0 . . ?
C1 N1 C2 113.7(6) . . ?
C1 N1 C3 110.5(6) . . ?
C2 N1 C3 111.2(6) . . ?
C1 N1 H1A 106.2 . . ?
C2 N1 H1A 106.2 . . ?
C3 N1 H1A 108.7 . . ?
N1 C1 P1 115.1(5) . . ?
N1 C1 H1B 108.0 . . ?
P1 C1 H1B 108.4 . . ?
N1 C1 H1C 108.8 . . ?
P1 C1 H1C 110.0 . . ?
H1B C1 H1C 106.1 . . ?
N1 C2 P2 116.6(5) . . ?
N1 C2 H2A 107.8 . . ?
P2 C2 H2A 107.0 . . ?
N1 C2 H2B 107.4 . . ?
P2 C2 H2B 110.0 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 N1 113.3(7) . . ?
C4 C3 H3B 112.0 . . ?
N1 C3 H3B 108.2 . . ?
C4 C3 H3C 106.5 . . ?
N1 C3 H3C 108.6 . . ?
H3B C3 H3C 108.1 . . ?
C5 C4 C9 118.7(8) . . ?
C5 C4 C3 120.4(9) . . ?
C9 C4 C3 121.0(8) . . ?
C4 C5 C6 121.1(9) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.2(9) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C6 119.9(9) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.8(9) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 119.2(8) . . ?
C8 C9 H9 120.4 . . ?
C4 C9 H9 120.4 . . ?
O8 C10 O7 126.2(7) . . ?
O8 C10 C11 116.4(6) . . ?
O7 C10 C11 117.4(7) . . ?
O10 C11 O9 125.7(7) . . ?
O10 C11 C10 117.4(7) . . ?
O9 C11 C10 116.8(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.324(5) 7_566 ?
Gd1 O1 2.330(5) . ?
Gd1 O4 2.384(5) . ?
Gd1 O8 2.429(5) 4_546 ?
Gd1 O5 2.438(5) 7_566 ?
Gd1 O7 2.457(5) . ?
Gd1 O9 2.465(5) . ?
Gd1 O10 2.465(5) 4_546 ?
P1 O1 1.496(5) . ?
P1 O2 1.498(5) . ?
P1 O3 1.551(6) . ?
P1 C1 1.820(8) . ?
P2 O4 1.474(5) . ?
P2 O5 1.504(5) . ?
P2 O6 1.575(5) . ?
P2 C2 1.841(8) . ?
O2 Gd1 2.324(5) 7_566 ?
O3 H3A 0.8427 . ?
O5 Gd1 2.438(5) 7_566 ?
O6 H6A 0.8390 . ?
O7 C10 1.254(8) . ?
O8 C10 1.252(8) . ?
O8 Gd1 2.429(5) 4_556 ?
O9 C11 1.269(9) . ?
O10 C11 1.265(9) . ?
O10 Gd1 2.465(5) 4_556 ?
O1W H1WA 0.8577 . ?
O1W H1WB 0.8497 . ?
O2W H2WA 0.8534 . ?
O2W H2WB 0.8447 . ?
N1 C1 1.504(10) . ?
N1 C2 1.519(10) . ?
N1 C3 1.536(9) . ?
N1 H1A 0.9122 . ?
C1 H1B 0.9575 . ?
C1 H1C 0.9588 . ?
C2 H2A 0.9492 . ?
C2 H2B 0.9608 . ?
C3 C4 1.496(11) . ?
C3 H3B 0.9611 . ?
C3 H3C 0.9506 . ?
C4 C5 1.372(11) . ?
C4 C9 1.411(12) . ?
C5 C6 1.394(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.351(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(12) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.531(11) . ?
