#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:32:04 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175969 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223541.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_7223541
loop_
_publ_author_name
'Xiao, Yu'
'Wang, Shuai-Hua'
'Zheng, Fa-Kun'
'Wu, Mei-Feng'
'Xu, Ju'
'Liu, Zhi-Fa'
'Chen, Jun'
'Li, Rong'
'Guo, Guo-Cong'
_publ_section_title
;
 Excitation wavelength-induced color-tunable and white-light emissions in
 lanthanide(iii) coordination polymers constructed using an
 environment-dependent luminescent tetrazolate--dicarboxylate ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              721
_journal_paper_doi               10.1039/C5CE02140E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C15 H13 N4 O8 Eu, 5.5(H2 O)'
_chemical_formula_sum            'C15 H24 Eu N4 O13.5'
_chemical_formula_weight         628.34
_chemical_melting_point          ?
_chemical_name_common            'C15 H24 Eu N4 O13.50'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.290(4)
_cell_angle_beta                 91.860(4)
_cell_angle_gamma                107.708(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1406(9)
_cell_length_b                   9.4909(10)
_cell_length_c                   13.9426(12)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.2656
_cell_volume                     1145.00(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8815
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+0.7570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3911
_reflns_number_total             4213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02140e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223540--7223543.cif.
;
_cod_original_formula_sum        'C15 H24 Eu N4 O13.50'
_cod_database_code               7223541
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Eu1 Eu 0.200448(16) 0.441275(15) 0.000891(12) 0.01899(5) Uani 1 1 d .
O1 O 0.0925(3) 0.6345(2) 0.05028(19) 0.0230(6) Uani 1 1 d .
O1W O 0.0880(4) 0.3372(3) 0.1394(2) 0.0415(8) Uani 1 1 d D
H1WA H 0.092(5) 0.376(2) 0.1972(8) 0.062 Uiso 1 1 d D
H1WB H 0.027(3) 0.2497(14) 0.139(2) 0.062 Uiso 1 1 d D
O2 O -0.0192(3) 0.8094(2) 0.05233(19) 0.0238(6) Uani 1 1 d .
O2W O 0.3902(3) 0.5340(3) 0.13704(19) 0.0271(6) Uani 1 1 d D
H2WA H 0.416(2) 0.508(3) 0.1905(11) 0.041 Uiso 1 1 d D
H2WB H 0.2971(12) 0.479(3) 0.126(2) 0.041 Uiso 1 1 d D
O3 O 0.6063(3) 1.3544(3) 0.0426(2) 0.0300(6) Uani 1 1 d .
O3W O 0.1826(3) 0.4316(3) -0.1696(2) 0.0382(8) Uani 1 1 d D
H3WA H 0.170(4) 0.424(4) -0.1100(6) 0.057 Uiso 1 1 d D
H3WB H 0.1011(17) 0.375(3) -0.1995(15) 0.057 Uiso 1 1 d D
O4 O 0.3698(3) 1.3001(3) -0.02195(19) 0.0240(6) Uani 1 1 d .
O4W O 0.0423(13) -0.1091(12) 0.4844(9) 0.108(4) Uani 0.50 1 d P
O5 O 0.6119(3) 0.9410(3) 0.23397(19) 0.0314(7) Uani 1 1 d .
O5W O 0.0644(6) 0.6355(8) -0.4375(5) 0.136(2) Uani 1 1 d .
O6W O 0.1244(8) 0.0729(8) 0.3475(5) 0.159(3) Uani 1 1 d .
O7W O 0.1501(5) 0.4739(6) 0.3200(3) 0.0788(14) Uani 1 1 d .
O8W O -0.0530(5) 0.2699(5) -0.2922(4) 0.0822(15) Uani 1 1 d .
O9W O -0.0645(4) 0.0475(3) 0.1754(3) 0.0503(9) Uani 1 1 d .
N1 N 0.3579(4) 0.6471(4) 0.6242(3) 0.0423(9) Uani 1 1 d .
N2 N 0.3856(4) 0.5943(4) 0.7069(3) 0.0404(9) Uani 1 1 d .
N3 N 0.5287(5) 0.5957(4) 0.7135(3) 0.0432(10) Uani 1 1 d .
N4 N 0.5987(4) 0.6493(5) 0.6363(3) 0.0475(10) Uani 1 1 d .
C1 C 0.4908(5) 0.6808(5) 0.5817(3) 0.0351(10) Uani 1 1 d .
C2 C 0.5182(5) 0.7457(4) 0.4900(3) 0.0322(10) Uani 1 1 d .
C3 C 0.6436(5) 0.7381(5) 0.4383(3) 0.0405(11) Uani 1 1 d .
H3A H 0.7102 0.6905 0.4619 0.049 Uiso 1 1 calc R
C4 C 0.6707(5) 0.8006(5) 0.3522(3) 0.0377(10) Uani 1 1 d .
H4A H 0.7541 0.7941 0.3176 0.045 Uiso 1 1 calc R
C5 C 0.5719(4) 0.8728(4) 0.3183(3) 0.0248(8) Uani 1 1 d .
C6 C 0.4487(5) 0.8851(5) 0.3694(3) 0.0347(10) Uani 1 1 d .
H6A H 0.3849 0.9365 0.3469 0.042 Uiso 1 1 calc R
C7 C 0.4214(5) 0.8199(5) 0.4545(3) 0.0368(10) Uani 1 1 d .
H7A H 0.3372 0.8257 0.4885 0.044 Uiso 1 1 calc R
C8 C 0.4988(4) 0.9659(4) 0.1759(3) 0.0207(8) Uani 1 1 d .
C9 C 0.5340(4) 1.1003(4) 0.1374(3) 0.0230(8) Uani 1 1 d .
H9A H 0.6295 1.1712 0.1527 0.028 Uiso 1 1 calc R
C10 C 0.4279(4) 1.1295(3) 0.0762(3) 0.0203(8) Uani 1 1 d .
C11 C 0.4706(4) 1.2730(3) 0.0296(2) 0.0171(7) Uani 1 1 d .
C12 C 0.2833(4) 1.0249(4) 0.0545(3) 0.0213(8) Uani 1 1 d .
H12A H 0.2096 1.0456 0.0155 0.026 Uiso 1 1 calc R
C13 C 0.2514(4) 0.8887(3) 0.0923(3) 0.0192(8) Uani 1 1 d .
C14 C 0.1001(4) 0.7722(3) 0.0634(3) 0.0205(8) Uani 1 1 d .
C15 C 0.3584(4) 0.8577(4) 0.1524(3) 0.0243(8) Uani 1 1 d .
H15A H 0.3364 0.7660 0.1767 0.029 Uiso 1 1 calc R
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'
Eu Eu -0.1578 3.6682 '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 Eu1 O4 88.27(8) 2_675 1_545
O3 Eu1 O3W 72.39(9) 2_675 .
O4 Eu1 O3W 85.60(10) 1_545 .
O3 Eu1 O1W 140.88(10) 2_675 .
O4 Eu1 O1W 97.59(10) 1_545 .
O3W Eu1 O1W 146.41(9) . .
O3 Eu1 O1 80.59(8) 2_675 .
O4 Eu1 O1 163.23(8) 1_545 .
O3W Eu1 O1 102.71(10) . .
O1W Eu1 O1 83.61(10) . .
O3 Eu1 O2W 72.00(9) 2_675 .
O4 Eu1 O2W 76.07(9) 1_545 .
O3W Eu1 O2W 140.16(9) . .
O1W Eu1 O2W 72.04(9) . .
O1 Eu1 O2W 88.52(9) . .
O3 Eu1 O2 146.43(10) 2_675 2_565
O4 Eu1 O2 78.46(8) 1_545 2_565
O3W Eu1 O2 75.92(9) . 2_565
O1W Eu1 O2 72.06(9) . 2_565
O1 Eu1 O2 117.50(8) . 2_565
O2W Eu1 O2 132.16(8) . 2_565
O3 Eu1 O1 126.82(8) 2_675 2_565
O4 Eu1 O1 128.45(7) 1_545 2_565
O3W Eu1 O1 73.90(9) . 2_565
O1W Eu1 O1 78.23(10) . 2_565
O1 Eu1 O1 68.24(8) . 2_565
O2W Eu1 O1 144.06(8) . 2_565
O2 Eu1 O1 51.06(8) 2_565 2_565
O3 Eu1 C14 143.34(9) 2_675 2_565
O4 Eu1 C14 103.22(9) 1_545 2_565
O3W Eu1 C14 73.93(9) . 2_565
O1W Eu1 C14 72.79(10) . 2_565
O1 Eu1 C14 93.14(9) . 2_565
O2W Eu1 C14 144.36(9) . 2_565
O2 Eu1 C14 25.10(9) 2_565 2_565
O1 Eu1 C14 25.98(8) 2_565 2_565
O3 Eu1 Eu1 106.44(6) 2_675 2_565
O4 Eu1 Eu1 160.86(6) 1_545 2_565
O3W Eu1 Eu1 87.27(8) . 2_565
O1W Eu1 Eu1 78.88(8) . 2_565
O1 Eu1 Eu1 35.80(5) . 2_565
O2W Eu1 Eu1 119.67(6) . 2_565
O2 Eu1 Eu1 82.58(6) 2_565 2_565
O1 Eu1 Eu1 32.44(5) 2_565 2_565
C14 Eu1 Eu1 57.69(7) 2_565 2_565
C14 O1 Eu1 151.5(2) . .
C14 O1 Eu1 91.08(19) . 2_565
Eu1 O1 Eu1 111.76(8) . 2_565
C14 O2 Eu1 97.87(19) . 2_565
C11 O3 Eu1 147.9(2) . 2_675
C11 O4 Eu1 135.5(2) . 1_565
C8 O5 C5 119.4(3) . .
C1 N1 N2 105.4(4) . .
N3 N2 N1 109.4(3) . .
N2 N3 N4 109.5(3) . .
N3 N4 C1 105.5(4) . .
N1 C1 N4 110.1(4) . .
N1 C1 C2 125.5(4) . .
N4 C1 C2 124.4(4) . .
C3 C2 C7 118.8(4) . .
C3 C2 C1 120.7(4) . .
C7 C2 C1 120.5(4) . .
C4 C3 C2 120.9(4) . .
C3 C4 C5 119.1(4) . .
C6 C5 C4 121.2(4) . .
C6 C5 O5 122.8(3) . .
C4 C5 O5 115.9(3) . .
C5 C6 C7 119.1(4) . .
C6 C7 C2 121.0(4) . .
C9 C8 O5 117.4(3) . .
C9 C8 C15 120.8(3) . .
O5 C8 C15 121.7(3) . .
C10 C9 C8 120.1(3) . .
C9 C10 C12 120.2(3) . .
C9 C10 C11 119.8(3) . .
C12 C10 C11 119.9(3) . .
O3 C11 O4 124.2(3) . .
O3 C11 C10 117.3(3) . .
O4 C11 C10 118.5(3) . .
C13 C12 C10 118.8(3) . .
C15 C13 C12 121.3(3) . .
C15 C13 C14 119.9(3) . .
C12 C13 C14 118.8(3) . .
O2 C14 O1 119.9(3) . .
O2 C14 C13 119.9(3) . .
O1 C14 C13 120.2(3) . .
O2 C14 Eu1 57.02(16) . 2_565
O1 C14 Eu1 62.95(16) . 2_565
C13 C14 Eu1 176.2(2) . 2_565
C13 C15 C8 118.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O3 2.335(2) 2_675
Eu1 O4 2.347(3) 1_545
Eu1 O3W 2.368(3) .
Eu1 O1W 2.372(3) .
Eu1 O1 2.392(2) .
Eu1 O2W 2.436(2) .
Eu1 O2 2.480(2) 2_565
Eu1 O1 2.609(2) 2_565
Eu1 C14 2.929(3) 2_565
Eu1 Eu1 4.1419(5) 2_565
O1 C14 1.283(4) .
O1 Eu1 2.609(2) 2_565
O2 C14 1.254(4) .
O2 Eu1 2.480(2) 2_565
O3 C11 1.243(4) .
O3 Eu1 2.335(2) 2_675
O4 C11 1.252(4) .
O4 Eu1 2.347(3) 1_565
O5 C8 1.381(4) .
O5 C5 1.399(4) .
N1 C1 1.331(6) .
N1 N2 1.345(5) .
N2 N3 1.304(6) .
N3 N4 1.331(5) .
N4 C1 1.347(6) .
C1 C2 1.466(6) .
C2 C3 1.391(6) .
C2 C7 1.392(6) .
C3 C4 1.383(6) .
C4 C5 1.385(6) .
C5 C6 1.381(6) .
C6 C7 1.384(6) .
C8 C9 1.381(5) .
C8 C15 1.385(5) .
C9 C10 1.377(5) .
C10 C12 1.394(4) .
C10 C11 1.512(4) .
C12 C13 1.392(5) .
C13 C15 1.383(5) .
C13 C14 1.499(4) .
C14 Eu1 2.929(3) 2_565
