#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:11:25 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/51/4345160.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_4345160
loop_
_publ_author_name
'Marinho, Maria Vanda'
'Reis, Daniella O.'
'Oliveira, Willian X. C.'
'Marques, Lippy F.'
'Stumpf, Humberto O.'
'Déniz, Mariadel'
'Pasán, Jorge'
'Ruiz-Pérez, Catalina'
'Cano, Joan'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 Photoluminescent and Slow Magnetic Relaxation Studies on
 Lanthanide(III)-2,5-pyrazinedicarboxylate Frameworks.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2108
_journal_page_last               2123
_journal_paper_doi               10.1021/acs.inorgchem.6b02774
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C18 H24 Er2 N6 O21'
_chemical_formula_weight         994.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                118.990(4)
_cell_angle_beta                 90.575(3)
_cell_angle_gamma                91.670(2)
_cell_formula_units_Z            1
_cell_length_a                   6.0327(2)
_cell_length_b                   12.7752(4)
_cell_length_c                   13.1775(5)
_cell_measurement_reflns_used    13431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.368
_cell_measurement_theta_min      6.724
_cell_volume                     887.61(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5953
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         73.368
_diffrn_reflns_theta_min         6.724
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.288
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       needle
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+2.1120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3422
_reflns_number_total             3512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02774_si_003.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4345159--4345161.cif.'
_cod_database_code               4345160
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.286
_shelx_estimated_absorpt_t_max   0.524
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.27633(3) 0.16011(2) 0.32198(2) 0.01789(9) Uani 1 1 d . . . . .
N1 N 0.4140(5) 0.0730(3) 0.1091(3) 0.0217(6) Uani 1 1 d . . . . .
N2 N 0.0768(5) 0.0479(3) 0.4311(3) 0.0242(7) Uani 1 1 d . . . . .
N3 N 0.4305(5) 0.3795(3) 0.4450(3) 0.0255(7) Uani 1 1 d . . . . .
C1 C 0.7613(6) 0.0942(3) 0.2073(3) 0.0208(7) Uani 1 1 d . . . . .
C2 C 0.6245(6) 0.0397(3) 0.0966(3) 0.0196(7) Uani 1 1 d . . . . .
C3 C 0.2901(6) 0.0346(4) 0.0109(3) 0.0221(7) Uani 1 1 d . . . . .
H3 H 0.1447 0.0585 0.0156 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4018(6) 0.1397(3) 0.5538(3) 0.0228(8) Uani 1 1 d . . . . .
C5 C 0.1879(6) 0.0659(3) 0.5267(3) 0.0237(8) Uani 1 1 d . . . . .
C6 C -0.1107(7) -0.0186(4) 0.4045(4) 0.0262(8) Uani 1 1 d . . . . .
H6 H -0.1921 -0.0337 0.3381 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2496(9) 0.3936(4) 0.2878(4) 0.0364(10) Uani 1 1 d . . . . .
C8 C 0.3850(7) 0.4507(4) 0.4001(4) 0.0274(8) Uani 1 1 d . . . . .
C9 C 0.5443(7) 0.4298(4) 0.5451(4) 0.0289(9) Uani 1 1 d . . . . .
H9 H 0.5777 0.3834 0.5796 0.035 Uiso 1 1 calc R U . . .
O1 O 0.6631(4) 0.1655(3) 0.2973(2) 0.0270(6) Uani 1 1 d . . . . .
O2 O 0.9605(4) 0.0679(3) 0.2034(2) 0.0247(6) Uani 1 1 d . . . . .
O3 O 0.4490(5) 0.1790(3) 0.4855(2) 0.0265(6) Uani 1 1 d . . . . .
O4 O 0.5192(6) 0.1559(3) 0.6387(3) 0.0375(7) Uani 1 1 d . . . . .
O5 O 0.1919(5) 0.2850(3) 0.2481(3) 0.0321(7) Uani 1 1 d . . . . .
O6 O 0.2026(9) 0.4566(3) 0.2433(4) 0.0671(14) Uani 1 1 d . . . . .
O1W O 0.0020(5) 0.2787(3) 0.4502(3) 0.0302(6) Uani 1 1 d . . . . .
O2W O 0.3693(5) -0.0428(3) 0.2402(3) 0.0314(6) Uani 1 1 d . . . . .
O3W O -0.0844(7) 0.3033(4) 0.6670(4) 0.0553(10) Uani 1 1 d . . . . .
O4WA O 0.208(7) -0.215(3) 0.036(3) 0.22(2) Uani 0.5 1 d . . P A 1
O4WB O 0.348(6) -0.2092(17) 0.0262(13) 0.160(15) Uani 0.5 1 d . . P B 2
O5W O 0.192(5) 0.296(2) 0.0025(15) 0.101(9) Uani 0.25 1 d . . P . .
O5WB O 0.245(6) 0.370(3) -0.142(2) 0.137(13) Uani 0.25 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 Er1 O5 136.58(10) . .
O3 Er1 O2 140.27(10) . 1_455
O5 Er1 O2 75.95(10) . 1_455
O3 Er1 O1 72.23(10) . .
O5 Er1 O1 95.97(11) . .
O2 Er1 O1 136.86(9) 1_455 .
O3 Er1 O2W 84.22(10) . .
O5 Er1 O2W 134.72(10) . .
O2 Er1 O2W 80.06(10) 1_455 .
O1 Er1 O2W 76.42(11) . .
O3 Er1 O1W 84.85(10) . .
O5 Er1 O1W 78.18(11) . .
O2 Er1 O1W 80.95(10) 1_455 .
O1 Er1 O1W 139.70(10) . .
O2W Er1 O1W 134.75(11) . .
O3 Er1 N3 71.43(10) . .
O5 Er1 N3 65.27(10) . .
O2 Er1 N3 135.28(10) 1_455 .
O1 Er1 N3 71.04(10) . .
O2W Er1 N3 143.89(11) . .
O1W Er1 N3 70.40(10) . .
O3 Er1 N1 130.84(10) . .
O5 Er1 N1 69.47(11) . .
O2 Er1 N1 74.95(9) 1_455 .
O1 Er1 N1 62.77(9) . .
O2W Er1 N1 67.47(10) . .
O1W Er1 N1 143.33(10) . .
N3 Er1 N1 109.13(10) . .
O3 Er1 N2 62.49(10) . .
O5 Er1 N2 140.05(11) . .
O2 Er1 N2 77.78(10) 1_455 .
O1 Er1 N2 123.63(10) . .
O2W Er1 N2 67.67(10) . .
O1W Er1 N2 68.34(10) . .
N3 Er1 N2 119.33(10) . .
N1 Er1 N2 130.49(10) . .
C2 N1 C3 116.7(3) . .
C2 N1 Er1 113.7(2) . .
C3 N1 Er1 127.8(2) . .
C6 N2 C5 116.7(3) . .
C6 N2 Er1 130.2(3) . .
C5 N2 Er1 113.1(3) . .
C9 N3 C8 116.4(4) . .
C9 N3 Er1 129.3(3) . .
C8 N3 Er1 114.3(3) . .
O2 C1 O1 125.5(3) . .
O2 C1 C2 118.8(3) . .
O1 C1 C2 115.7(3) . .
N1 C2 C3 122.1(3) . 2_655
N1 C2 C1 114.6(3) . .
C3 C2 C1 123.2(3) 2_655 .
N1 C3 C2 121.1(3) . 2_655
O4 C4 O3 124.8(4) . .
O4 C4 C5 119.3(3) . .
O3 C4 C5 115.9(3) . .
N2 C5 C6 121.7(4) . 2_556
N2 C5 C4 115.6(3) . .
C6 C5 C4 122.7(4) 2_556 .
N2 C6 C5 121.6(4) . 2_556
O6 C7 O5 125.6(4) . .
O6 C7 C8 118.2(4) . .
O5 C7 C8 116.2(4) . .
N3 C8 C9 121.5(4) . 2_666
N3 C8 C7 116.0(4) . .
C9 C8 C7 122.4(4) 2_666 .
N3 C9 C8 122.1(4) . 2_666
C1 O1 Er1 124.7(2) . .
C1 O2 Er1 134.5(2) . 1_655
C4 O3 Er1 132.9(2) . .
C7 O5 Er1 128.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.285(3) .
Er1 O5 2.302(3) .
Er1 O2 2.342(3) 1_455
Er1 O1 2.363(3) .
Er1 O2W 2.363(3) .
Er1 O1W 2.369(3) .
Er1 N3 2.600(3) .
Er1 N1 2.622(3) .
Er1 N2 2.740(3) .
N1 C2 1.338(5) .
N1 C3 1.348(5) .
N2 C6 1.331(5) .
N2 C5 1.335(5) .
N3 C9 1.326(5) .
N3 C8 1.337(5) .
C1 O2 1.252(5) .
C1 O1 1.260(5) .
C1 C2 1.500(5) .
C2 C3 1.384(5) 2_655
C3 C2 1.384(5) 2_655
C4 O4 1.243(5) .
C4 O3 1.257(5) .
C4 C5 1.508(5) .
C5 C6 1.389(6) 2_556
C6 C5 1.389(6) 2_556
C7 O6 1.241(6) .
C7 O5 1.258(5) .
C7 C8 1.512(6) .
C8 C9 1.386(6) 2_666
C9 C8 1.386(6) 2_666
O2 Er1 2.342(3) 1_655
