#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:32:04 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175969 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223540.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_7223540
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 Sm, 5.5(H2 O)'
_chemical_formula_sum            'C15 H24 N4 O13.5 Sm'
_chemical_formula_weight         626.73
_chemical_melting_point          ?
_chemical_name_common            'C15 H24 N4 O13.50 Sm'
_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                95.383(3)
_cell_angle_beta                 91.851(2)
_cell_angle_gamma                107.700(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1586(7)
_cell_length_b                   9.5032(7)
_cell_length_c                   13.9208(8)
_cell_measurement_reflns_used    3780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.2631
_cell_volume                     1146.80(14)
_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 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9546
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         2.101
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4267
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0307
_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)+(0.0198P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                3847
_reflns_number_total             4267
_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 N4 O13.50 Sm'
_cod_database_code               7223540
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
Sm1 Sm 0.20047(2) 0.441172(19) 0.000795(14) 0.01550(6) Uani 1 1 d .
O1 O 0.6058(3) 1.3548(3) 0.0455(2) 0.0236(6) Uani 1 1 d .
O1W O 0.0870(4) 0.3374(3) 0.1402(2) 0.0398(8) Uani 1 1 d D
H1WA H 0.107(6) 0.390(2) 0.1948(11) 0.060 Uiso 1 1 d D
H1WB H 0.041(5) 0.2505(15) 0.153(2) 0.060 Uiso 1 1 d D
O2 O 0.3689(3) 1.2999(3) -0.02184(19) 0.0203(6) Uani 1 1 d .
O2W O 0.3909(3) 0.5352(3) 0.13746(19) 0.0246(6) Uani 1 1 d D
H2WA H 0.396(3) 0.473(2) 0.1747(18) 0.037 Uiso 1 1 d D
H2WB H 0.314(2) 0.499(3) 0.0970(16) 0.037 Uiso 1 1 d D
O3 O 0.0929(3) 0.6361(3) 0.05021(19) 0.0197(6) Uani 1 1 d .
O3W O 0.1844(4) 0.4318(3) -0.1714(2) 0.0368(8) Uani 1 1 d D
H3WA H 0.167(4) 0.415(4) -0.1132(9) 0.055 Uiso 1 1 d D
H3WB H 0.107(2) 0.382(4) -0.2081(17) 0.055 Uiso 1 1 d D
O4 O -0.0191(3) 0.8104(3) 0.0526(2) 0.0219(6) Uani 1 1 d .
O4W O 0.0485(12) -0.1096(11) 0.4815(8) 0.101(4) Uani 0.50 1 d P
O5 O 0.6132(3) 0.9421(3) 0.2340(2) 0.0266(7) Uani 1 1 d .
O5W O 0.0663(6) 0.6369(7) -0.4371(5) 0.136(2) Uani 1 1 d .
O6W O 0.1259(8) 0.0752(7) 0.3461(5) 0.154(3) Uani 1 1 d .
O7W O 0.1512(5) 0.4739(5) 0.3214(3) 0.0765(13) Uani 1 1 d .
O8W O -0.0541(5) 0.2701(5) -0.2933(3) 0.0795(14) Uani 1 1 d .
O9W O -0.0659(4) 0.0467(3) 0.1758(3) 0.0465(9) Uani 1 1 d .
N1 N 0.3579(4) 0.6472(4) 0.6237(3) 0.0379(10) Uani 1 1 d .
N2 N 0.3845(5) 0.5938(4) 0.7063(3) 0.0379(10) Uani 1 1 d .
N3 N 0.5279(5) 0.5958(4) 0.7134(3) 0.0401(10) Uani 1 1 d .
N4 N 0.5996(5) 0.6502(5) 0.6357(3) 0.0437(11) Uani 1 1 d .
C1 C 0.4922(5) 0.6822(5) 0.5820(3) 0.0318(11) Uani 1 1 d .
C2 C 0.5182(5) 0.7456(5) 0.4899(3) 0.0289(10) Uani 1 1 d .
C3 C 0.6428(5) 0.7388(5) 0.4377(3) 0.0355(11) Uani 1 1 d .
H3A H 0.7094 0.6914 0.4612 0.043 Uiso 1 1 calc R
C4 C 0.6701(5) 0.8003(5) 0.3518(3) 0.0346(11) Uani 1 1 d .
H4A H 0.7525 0.7925 0.3167 0.042 Uiso 1 1 calc R
C5 C 0.5727(4) 0.8741(4) 0.3186(3) 0.0222(9) Uani 1 1 d .
C6 C 0.4505(5) 0.8846(5) 0.3688(3) 0.0322(10) Uani 1 1 d .
H6A H 0.3858 0.9343 0.3456 0.039 Uiso 1 1 calc R
C7 C 0.4231(5) 0.8211(5) 0.4547(3) 0.0332(11) Uani 1 1 d .
H7A H 0.3401 0.8291 0.4892 0.040 Uiso 1 1 calc R
C8 C 0.4986(4) 0.9666(4) 0.1763(3) 0.0180(8) Uani 1 1 d .
C9 C 0.5347(4) 1.0998(4) 0.1377(3) 0.0179(8) Uani 1 1 d .
H9A H 0.6303 1.1703 0.1526 0.021 Uiso 1 1 calc R
C10 C 0.4271(4) 1.1283(4) 0.0760(3) 0.0157(8) Uani 1 1 d .
C11 C 0.4706(4) 1.2714(4) 0.0304(3) 0.0152(8) Uani 1 1 d .
C12 C 0.2838(4) 1.0251(4) 0.0551(3) 0.0163(8) Uani 1 1 d .
H12A H 0.2101 1.0466 0.0166 0.020 Uiso 1 1 calc R
C13 C 0.2509(4) 0.8889(4) 0.0923(3) 0.0160(8) Uani 1 1 d .
C14 C 0.1003(4) 0.7733(4) 0.0642(3) 0.0167(8) Uani 1 1 d .
C15 C 0.3589(4) 0.8580(4) 0.1523(3) 0.0182(8) Uani 1 1 d .
H15A H 0.3377 0.7660 0.1759 0.022 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'
Sm Sm -0.1638 3.4418 '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
O2 Sm1 O1 88.14(9) 1_545 2_675
O2 Sm1 O1W 97.65(11) 1_545 .
O1 Sm1 O1W 141.75(10) 2_675 .
O2 Sm1 O3W 85.46(11) 1_545 .
O1 Sm1 O3W 71.22(10) 2_675 .
O1W Sm1 O3W 146.70(10) . .
O2 Sm1 O3 163.16(9) 1_545 .
O1 Sm1 O3 80.77(9) 2_675 .
O1W Sm1 O3 83.67(10) . .
O3W Sm1 O3 102.71(10) . .
O2 Sm1 O2W 76.12(9) 1_545 .
O1 Sm1 O2W 72.54(9) 2_675 .
O1W Sm1 O2W 72.31(10) . .
O3W Sm1 O2W 139.62(10) . .
O3 Sm1 O2W 88.41(9) . .
O2 Sm1 O4 78.34(8) 1_545 2_565
O1 Sm1 O4 145.61(10) 2_675 2_565
O1W Sm1 O4 72.02(10) . 2_565
O3W Sm1 O4 76.25(9) . 2_565
O3 Sm1 O4 117.72(8) . 2_565
O2W Sm1 O4 132.28(8) . 2_565
O2 Sm1 O3 128.19(8) 1_545 2_565
O1 Sm1 O3 126.77(8) 2_675 2_565
O1W Sm1 O3 77.84(10) . 2_565
O3W Sm1 O3 74.45(9) . 2_565
O3 Sm1 O3 68.57(9) . 2_565
O2W Sm1 O3 144.06(9) . 2_565
O4 Sm1 O3 50.86(8) 2_565 2_565
O2 Sm1 C14 103.04(9) 1_545 2_565
O1 Sm1 C14 142.63(9) 2_675 2_565
O1W Sm1 C14 72.76(10) . 2_565
O3W Sm1 C14 74.24(10) . 2_565
O3 Sm1 C14 93.41(9) . 2_565
O2W Sm1 C14 144.58(9) . 2_565
O4 Sm1 C14 25.05(9) 2_565 2_565
O3 Sm1 C14 25.82(9) 2_565 2_565
C11 O1 Sm1 147.0(2) . 2_675
C11 O2 Sm1 135.7(2) . 1_565
C14 O3 Sm1 152.0(2) . .
C14 O3 Sm1 91.4(2) . 2_565
Sm1 O3 Sm1 111.43(9) . 2_565
C14 O4 Sm1 97.9(2) . 2_565
C8 O5 C5 118.5(3) . .
C1 N1 N2 105.4(4) . .
N3 N2 N1 109.2(3) . .
N2 N3 N4 109.7(3) . .
C1 N4 N3 104.8(4) . .
N1 C1 N4 110.8(4) . .
N1 C1 C2 124.8(4) . .
N4 C1 C2 124.4(4) . .
C3 C2 C7 118.1(4) . .
C3 C2 C1 121.0(4) . .
C7 C2 C1 120.8(4) . .
C4 C3 C2 121.6(4) . .
C3 C4 C5 118.8(4) . .
C6 C5 C4 121.0(4) . .
C6 C5 O5 123.3(4) . .
C4 C5 O5 115.6(4) . .
C5 C6 C7 119.8(4) . .
C6 C7 C2 120.7(4) . .
C9 C8 C15 121.1(3) . .
C9 C8 O5 116.7(3) . .
C15 C8 O5 121.9(3) . .
C8 C9 C10 119.4(3) . .
C12 C10 C9 120.5(3) . .
C12 C10 C11 120.5(3) . .
C9 C10 C11 119.0(3) . .
O1 C11 O2 123.8(3) . .
O1 C11 C10 117.7(3) . .
O2 C11 C10 118.5(3) . .
C10 C12 C13 119.3(3) . .
C15 C13 C12 120.6(3) . .
C15 C13 C14 120.0(3) . .
C12 C13 C14 119.4(3) . .
O4 C14 O3 119.8(3) . .
O4 C14 C13 120.1(3) . .
O3 C14 C13 120.0(3) . .
O4 C14 Sm1 57.04(18) . 2_565
O3 C14 Sm1 62.83(18) . 2_565
C13 C14 Sm1 176.0(2) . 2_565
C8 C15 C13 118.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.344(2) 1_545
Sm1 O1 2.353(2) 2_675
Sm1 O1W 2.383(3) .
Sm1 O3W 2.389(3) .
Sm1 O3 2.406(2) .
Sm1 O2W 2.445(3) .
Sm1 O4 2.490(2) 2_565
Sm1 O3 2.616(2) 2_565
Sm1 C14 2.939(4) 2_565
O1 C11 1.250(4) .
O1 Sm1 2.353(2) 2_675
O2 C11 1.271(4) .
O2 Sm1 2.344(2) 1_565
O3 C14 1.280(4) .
O3 Sm1 2.616(2) 2_565
O4 C14 1.257(4) .
O4 Sm1 2.490(2) 2_565
O5 C8 1.389(4) .
O5 C5 1.402(4) .
N1 C1 1.340(6) .
N1 N2 1.343(5) .
N2 N3 1.308(6) .
N3 N4 1.347(5) .
N4 C1 1.340(6) .
C1 C2 1.463(6) .
C2 C3 1.387(6) .
C2 C7 1.391(6) .
C3 C4 1.377(6) .
C4 C5 1.384(6) .
C5 C6 1.363(6) .
C6 C7 1.385(6) .
C8 C9 1.373(5) .
C8 C15 1.385(5) .
C9 C10 1.389(5) .
C10 C12 1.382(5) .
C10 C11 1.504(5) .
C12 C13 1.390(5) .
C13 C15 1.389(5) .
C13 C14 1.492(5) .
C14 Sm1 2.939(4) 2_565
