#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034316.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_7034316
loop_
_publ_author_name
'Cepeda, Javier'
'Pérez-Yáñez, Sonia'
'Beobide, Garikoitz'
'Castillo, Oscar'
'García, José Ángel'
'Lanchas, Mónica'
'Luque, Antonio'
_publ_section_title
;
 Enhancing luminescence properties of
 lanthanide(iii)/pyrimidine-4,6-dicarboxylato system by solvent-free
 approach.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6972
_journal_page_last               6986
_journal_paper_doi               10.1039/c4dt03797a
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H4 N3 Nd O8'
_chemical_formula_structural     'C6 H4 N3 Nd O8'
_chemical_formula_sum            'C6 H4 N3 Nd O8'
_chemical_formula_weight         390.36
_chemical_name_systematic
Poly[aqua(nitrato-k2O,O')(mu4-pyrimidine-4,6-dicarboxylato-k2N,O:k2N',O':k2O,O'':kO''')neodymium(III)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6320(2)
_cell_length_b                   12.1470(3)
_cell_length_c                   9.4520(2)
_cell_measurement_reflns_used    6236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.74
_cell_volume                     983.94(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6236
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.322
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_density_meas      2.64(1)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             740
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0238
_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)+(0.0171P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                1858
_reflns_number_total             2147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03797a2.cif
_cod_data_source_block           1-Nd
_cod_depositor_comments
'Adding full bibliography for 7034314--7034317.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7034316
#BEGIN Tags that were not found in dictionaries:
_cell_oxdiff_twin_number         2
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Nd1 Nd 0.36344(2) 0.637518(16) 0.901876(18) 0.00642(6) Uani 1 1 d .
N11 N 0.2396(4) 0.6646(2) 1.1531(3) 0.0090(7) Uani 1 1 d .
C12 C 0.1333(4) 0.7347(3) 1.1898(4) 0.0102(8) Uani 1 1 d .
H12 H 0.0721 0.7708 1.1164 0.012 Uiso 1 1 calc R
N13 N 0.1065(3) 0.7580(2) 1.3229(3) 0.0092(7) Uani 1 1 d .
C14 C 0.2034(4) 0.7120(3) 1.4276(3) 0.0083(7) Uani 1 1 d .
C15 C 0.3143(4) 0.6359(3) 1.4020(3) 0.0084(7) Uani 1 1 d .
H15 H 0.3795 0.6032 1.4756 0.010 Uiso 1 1 calc R
C16 C 0.3235(4) 0.6108(3) 1.2603(3) 0.0072(7) Uani 1 1 d .
C17 C 0.4224(4) 0.5196(3) 1.2153(4) 0.0096(8) Uani 1 1 d .
O171 O 0.3952(3) 0.4909(2) 1.0841(2) 0.0098(5) Uani 1 1 d .
O172 O 0.5229(3) 0.4740(2) 1.3001(2) 0.0130(6) Uani 1 1 d .
C18 C 0.1778(4) 0.7465(3) 1.5781(3) 0.0067(7) Uani 1 1 d .
O181 O 0.0565(3) 0.7988(2) 1.5918(2) 0.0094(5) Uani 1 1 d .
O182 O 0.2819(3) 0.7183(2) 1.6748(2) 0.0095(5) Uani 1 1 d .
O21 O 0.0584(3) 0.6374(2) 0.8646(3) 0.0183(6) Uani 1 1 d .
N22 N 0.0495(4) 0.5576(3) 0.7788(3) 0.0167(8) Uani 1 1 d .
O23 O 0.1711(3) 0.4976(2) 0.7786(3) 0.0190(6) Uani 1 1 d .
O24 O -0.0684(4) 0.5392(3) 0.6967(3) 0.0294(8) Uani 1 1 d .
O1W O 0.3090(3) 0.8359(2) 0.9418(2) 0.0137(6) Uani 1 1 d .
H11W H 0.3111 0.8804 0.8716 0.021 Uiso 1 1 d .
H12W H 0.3395 0.8758 1.0147 0.021 Uiso 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'
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
O182 Nd1 O181 129.54(8) 1_554 4_675
O182 Nd1 O171 156.82(8) 1_554 .
O181 Nd1 O171 72.82(8) 4_675 .
O182 Nd1 O1W 72.42(8) 1_554 .
O181 Nd1 O1W 72.84(9) 4_675 .
O171 Nd1 O1W 126.77(7) . .
O182 Nd1 O23 76.02(9) 1_554 .
O181 Nd1 O23 154.20(8) 4_675 .
O171 Nd1 O23 81.40(8) . .
O1W Nd1 O23 125.98(9) . .
O182 Nd1 O171 116.21(7) 1_554 3_667
O181 Nd1 O171 71.18(8) 4_675 3_667
O171 Nd1 O171 60.62(8) . 3_667
O1W Nd1 O171 137.62(8) . 3_667
O23 Nd1 O171 95.58(8) . 3_667
O182 Nd1 O21 72.27(8) 1_554 .
O181 Nd1 O21 133.76(8) 4_675 .
O171 Nd1 O21 96.85(8) . .
O1W Nd1 O21 79.39(9) . .
O23 Nd1 O21 49.43(8) . .
O171 Nd1 O21 142.79(8) 3_667 .
O182 Nd1 O172 69.78(8) 1_554 3_667
O181 Nd1 O172 114.79(8) 4_675 3_667
O171 Nd1 O172 96.62(8) . 3_667
O1W Nd1 O172 134.65(7) . 3_667
O23 Nd1 O172 66.70(8) . 3_667
O171 Nd1 O172 50.11(7) 3_667 3_667
O21 Nd1 O172 111.09(8) . 3_667
O182 Nd1 N13 72.92(9) 1_554 4_675
O181 Nd1 N13 63.67(8) 4_675 4_675
O171 Nd1 N13 121.28(9) . 4_675
O1W Nd1 N13 75.42(9) . 4_675
O23 Nd1 N13 133.35(8) . 4_675
O171 Nd1 N13 69.03(8) 3_667 4_675
O21 Nd1 N13 141.75(9) . 4_675
O172 Nd1 N13 70.30(8) 3_667 4_675
O182 Nd1 N11 128.77(9) 1_554 .
O181 Nd1 N11 67.97(8) 4_675 .
O171 Nd1 N11 60.26(8) . .
O1W Nd1 N11 69.66(8) . .
O23 Nd1 N11 100.09(8) . .
O171 Nd1 N11 115.01(8) 3_667 .
O21 Nd1 N11 68.00(8) . .
O172 Nd1 N11 155.69(8) 3_667 .
N13 Nd1 N11 126.50(9) 4_675 .
O182 Nd1 C17 93.37(9) 1_554 3_667
O181 Nd1 C17 94.47(9) 4_675 3_667
O171 Nd1 C17 76.96(9) . 3_667
O1W Nd1 C17 144.77(9) . 3_667
O23 Nd1 C17 78.56(9) . 3_667
O171 Nd1 C17 25.60(8) 3_667 3_667
O21 Nd1 C17 127.78(9) . 3_667
O172 Nd1 C17 24.67(9) 3_667 3_667
N13 Nd1 C17 69.55(9) 4_675 3_667
N11 Nd1 C17 136.68(9) . 3_667
O182 Nd1 N22 68.09(8) 1_554 .
O181 Nd1 N22 154.79(8) 4_675 .
O171 Nd1 N22 93.27(9) . .
O1W Nd1 N22 101.23(9) . .
O23 Nd1 N22 25.23(9) . .
O171 Nd1 N22 120.76(9) 3_667 .
O21 Nd1 N22 24.94(8) . .
O172 Nd1 N22 87.12(8) 3_667 .
N13 Nd1 N22 139.79(8) 4_675 .
N11 Nd1 N22 86.92(9) . .
C17 Nd1 N22 102.89(10) 3_667 .
C12 N11 C16 116.2(3) . .
C12 N11 Nd1 131.1(2) . .
C16 N11 Nd1 111.4(2) . .
N11 C12 N13 125.8(3) . .
N11 C12 H12 117.1 . .
N13 C12 H12 117.1 . .
C12 N13 C14 116.4(3) . .
C12 N13 Nd1 127.0(2) . 4_576
C14 N13 Nd1 116.1(2) . 4_576
N13 C14 C15 122.5(3) . .
N13 C14 C18 115.3(3) . .
C15 C14 C18 122.1(3) . .
C14 C15 C16 116.2(3) . .
C14 C15 H15 121.9 . .
C16 C15 H15 121.9 . .
N11 C16 C15 122.3(3) . .
N11 C16 C17 115.0(3) . .
C15 C16 C17 122.7(3) . .
O172 C17 O171 122.5(3) . .
O172 C17 C16 121.9(3) . .
O171 C17 C16 115.6(3) . .
O172 C17 Nd1 62.26(18) . 3_667
O171 C17 Nd1 60.92(18) . 3_667
C16 C17 Nd1 171.6(2) . 3_667
C17 O171 Nd1 118.1(2) . .
C17 O171 Nd1 93.5(2) . 3_667
Nd1 O171 Nd1 119.38(8) . 3_667
C17 O172 Nd1 93.1(2) . 3_667
O181 C18 O182 127.1(3) . .
O181 C18 C14 117.0(3) . .
O182 C18 C14 115.8(3) . .
C18 O181 Nd1 126.7(2) . 4_576
C18 O182 Nd1 151.4(2) . 1_556
O24 N22 O21 122.0(4) . .
O24 N22 O23 121.0(3) . .
O21 N22 O23 116.9(3) . .
O24 N22 Nd1 162.7(2) . .
O21 N22 Nd1 61.03(18) . .
O23 N22 Nd1 58.53(18) . .
N22 O21 Nd1 94.0(2) . .
N22 O23 Nd1 96.2(2) . .
Nd1 O1W H11W 118.0 . .
Nd1 O1W H12W 128.5 . .
H11W O1W H12W 103.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O182 2.388(2) 1_554
Nd1 O181 2.425(2) 4_675
Nd1 O171 2.470(2) .
Nd1 O1W 2.493(2) .
Nd1 O23 2.558(3) .
Nd1 O171 2.594(2) 3_667
Nd1 O21 2.614(3) .
Nd1 O172 2.626(2) 3_667
Nd1 N13 2.636(3) 4_675
Nd1 N11 2.738(3) .
Nd1 C17 2.962(4) 3_667
Nd1 N22 2.981(3) .
N11 C12 1.328(4) .
N11 C16 1.343(4) .
C12 N13 1.336(4) .
C12 H12 0.9300 .
N13 C14 1.339(5) .
N13 Nd1 2.636(3) 4_576
C14 C15 1.373(5) .
C14 C18 1.525(4) .
C15 C16 1.386(4) .
C15 H15 0.9300 .
C16 C17 1.491(5) .
C17 O172 1.238(4) .
C17 O171 1.283(4) .
C17 Nd1 2.962(4) 3_667
O171 Nd1 2.594(2) 3_667
O172 Nd1 2.626(2) 3_667
C18 O181 1.245(4) .
C18 O182 1.250(4) .
O181 Nd1 2.425(2) 4_576
O182 Nd1 2.388(2) 1_556
N22 O24 1.224(4) .
N22 O21 1.260(4) .
N22 O23 1.278(4) .
O1W H11W 0.8575 .
O1W H12W 0.8576 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W O23 0.86 2.03 2.883(3) 173.5 2_556
O1W H12W O24 0.86 2.08 2.935(4) 174.1 4_676
#BEGIN Loops that were not found in dictionaries:
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 -0.9490 0.2342 -0.0447 0.4744 0.9404 0.1403 0.0806 0.0366 -0.9880
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.8696 6464 128
2 0.1304 6382 128
#END Loops that were not found in dictionaries
