#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/08/7220811.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_7220811
loop_
_publ_author_name
'Jia, Jia'
'Xu, Jianing'
'Wang, Shengyan'
'Wang, Pengcheng'
'Gao, Lijuan'
'Yu, Miao'
'Fan, Yong'
'Wang, Li'
_publ_section_title
;
 Lanthanide coordination polymers constructed from
 5-(1H-tetrazol-5-yl)isophthalic acid ligand: white light emission and
 color tuning
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6030
_journal_paper_doi               10.1039/C5CE00823A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C9 H13 N4 O9 Sm'
_chemical_formula_weight         471.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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_block_doi                 10.5517/cc13jszd
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-14 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                116.75(3)
_cell_angle_beta                 107.36(3)
_cell_angle_gamma                95.71(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9849(16)
_cell_length_b                   9.783(2)
_cell_length_c                   10.443(2)
_cell_measurement_temperature    293(2)
_cell_volume                     668.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3788
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    4.452
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method hydrothermal
_refine_diff_density_max         0.780
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.572
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.572
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0341
_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)+(0.0000P)²+1.8115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                2276
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00823a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7220808--7220812.cif.'
_cod_original_cell_volume        668.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220811
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 0.20849(4) 0.20413(3) 0.30467(3) 0.01346(11) Uani 1 1 d .
O1 O 0.2222(5) 0.7247(5) 0.5285(5) 0.0204(9) Uani 1 1 d .
O7 O 0.4346(7) 0.0785(6) 0.4007(6) 0.0277(10) Uani 1 1 d .
O6 O 0.0758(7) 0.1288(6) 0.4528(5) 0.0258(10) Uani 1 1 d .
O3 O 0.1268(5) 0.9177(5) 0.1334(5) 0.0190(9) Uani 1 1 d .
O5 O -0.1236(7) 0.1265(6) 0.1769(7) 0.0217(10) Uani 1 1 d .
O4 O -0.1330(6) 0.7873(5) -0.0746(5) 0.0201(9) Uani 1 1 d .
O9 O 0.4868(6) 0.2753(6) 0.2620(6) 0.0256(10) Uani 1 1 d .
O8 O 0.4349(6) 0.3784(6) 0.5713(5) 0.0251(10) Uani 1 1 d .
O2 O 0.1598(6) 0.4595(5) 0.4045(5) 0.0226(9) Uani 1 1 d .
C2 C 0.0100(8) 0.5806(7) 0.2679(6) 0.0157(11) Uani 1 1 d .
N4 N -0.5054(7) 0.2097(6) -0.0375(6) 0.0203(11) Uani 1 1 d .
N3 N -0.6533(7) 0.1088(6) -0.1672(6) 0.0207(11) Uani 1 1 d .
N2 N -0.6654(7) 0.1481(6) -0.2738(6) 0.0204(11) Uani 1 1 d .
N1 N -0.5243(7) 0.2742(6) -0.2177(6) 0.0189(10) Uani 1 1 d .
C8 C -0.4291(7) 0.3102(7) -0.0717(6) 0.0145(11) Uani 1 1 d .
C7 C -0.0203(7) 0.8053(6) 0.0484(6) 0.0136(11) Uani 1 1 d .
C5 C -0.0635(7) 0.6850(6) 0.0940(6) 0.0134(11) Uani 1 1 d .
C4 C -0.2198(8) 0.5591(7) -0.0029(6) 0.0154(11) Uani 1 1 d .
H14 H -0.2967 0.5512 -0.0941 0.018 Uiso 1 1 calc R
C3 C -0.1471(7) 0.4545(7) 0.1703(6) 0.0150(11) Uani 1 1 d .
H15 H -0.1748 0.3774 0.1953 0.018 Uiso 1 1 calc R
C9 C -0.2631(8) 0.4441(7) 0.0346(6) 0.0150(11) Uani 1 1 d .
C1 C 0.1402(8) 0.5893(7) 0.4109(7) 0.0154(12) Uani 1 1 d .
C6 C 0.0507(8) 0.6983(7) 0.2327(6) 0.0158(11) Uani 1 1 d .
H16 H 0.1530 0.7851 0.3008 0.019 Uiso 1 1 calc R
H3 H 0.439(9) 0.471(9) 0.618(8) 0.016(17) Uiso 1 1 d .
H4 H 0.456(11) 0.346(10) 0.648(10) 0.04(2) Uiso 1 1 d .
H2 H 0.574(13) 0.265(11) 0.307(11) 0.05(3) Uiso 1 1 d .
H1 H 0.488(11) 0.247(10) 0.164(11) 0.05(2) Uiso 1 1 d .
H6 H -0.185(12) 0.061(11) 0.179(10) 0.04(3) Uiso 1 1 d .
H5 H -0.150(12) 0.113(10) 0.113(10) 0.02(3) Uiso 1 1 d .
H9 H 0.128(13) 0.121(11) 0.530(12) 0.06(3) Uiso 1 1 d .
H7 H 0.546(16) 0.120(13) 0.440(13) 0.07(4) Uiso 1 1 d .
H8 H 0.418(15) -0.011(14) 0.343(14) 0.08(4) Uiso 1 1 d .
H10 H -0.020(18) 0.144(15) 0.467(15) 0.10(4) 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'
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
O4 Sm1 O2 83.10(15) 2_565 .
O4 Sm1 O3 84.52(14) 2_565 1_545
O2 Sm1 O3 155.93(14) . 1_545
O4 Sm1 O6 142.53(16) 2_565 .
O2 Sm1 O6 94.68(16) . .
O3 Sm1 O6 82.82(15) 1_545 .
O4 Sm1 O5 71.56(18) 2_565 .
O2 Sm1 O5 81.03(16) . .
O3 Sm1 O5 75.50(16) 1_545 .
O6 Sm1 O5 71.15(19) . .
O4 Sm1 O8 134.31(15) 2_565 .
O2 Sm1 O8 70.81(16) . .
O3 Sm1 O8 131.19(15) 1_545 .
O6 Sm1 O8 78.11(16) . .
O5 Sm1 O8 136.03(18) . .
O4 Sm1 O9 68.87(16) 2_565 .
O2 Sm1 O9 96.66(16) . .
O3 Sm1 O9 97.99(16) 1_545 .
O6 Sm1 O9 147.90(17) . .
O5 Sm1 O9 140.35(19) . .
O8 Sm1 O9 77.49(16) . .
O4 Sm1 O7 127.78(16) 2_565 .
O2 Sm1 O7 135.68(17) . .
O3 Sm1 O7 67.44(16) 1_545 .
O6 Sm1 O7 78.42(17) . .
O5 Sm1 O7 134.31(18) . .
O8 Sm1 O7 64.90(18) . .
O9 Sm1 O7 72.49(17) . .
Sm1 O7 H7 123(7) . .
Sm1 O7 H8 115(8) . .
H7 O7 H8 107(10) . .
Sm1 O6 H9 129(7) . .
Sm1 O6 H10 128(9) . .
H9 O6 H10 99(10) . .
C7 O3 Sm1 136.2(4) . 1_565
Sm1 O5 H6 121(6) . .
Sm1 O5 H5 114(9) . .
H6 O5 H5 107(10) . .
C7 O4 Sm1 152.4(4) . 2_565
Sm1 O9 H2 117(7) . .
Sm1 O9 H1 124(5) . .
H2 O9 H1 107(9) . .
Sm1 O8 H3 120(5) . .
Sm1 O8 H4 121(5) . .
H3 O8 H4 105(7) . .
C1 O2 Sm1 158.0(4) . .
C3 C2 C6 120.5(5) . .
C3 C2 C1 120.2(5) . .
C6 C2 C1 119.3(5) . .
C8 N4 N3 105.1(5) . .
N2 N3 N4 109.4(5) . .
N3 N2 N1 109.5(5) . .
C8 N1 N2 105.0(5) . .
N4 C8 N1 111.1(5) . .
N4 C8 C9 125.6(5) . .
N1 C8 C9 123.4(5) . .
O4 C7 O3 123.4(5) . .
O4 C7 C5 117.0(5) . .
O3 C7 C5 119.6(5) . .
C4 C5 C6 119.6(5) . .
C4 C5 C7 119.1(5) . .
C6 C5 C7 121.3(5) . .
C5 C4 C9 120.7(5) . .
C5 C4 H14 119.6 . .
C9 C4 H14 119.6 . .
C2 C3 C9 119.7(5) . .
C2 C3 H15 120.1 . .
C9 C3 H15 120.1 . .
C4 C9 C3 119.8(5) . .
C4 C9 C8 119.6(5) . .
C3 C9 C8 120.6(5) . .
O1 C1 O2 124.5(5) . .
O1 C1 C2 117.6(5) . .
O2 C1 C2 117.8(5) . .
C2 C6 C5 119.6(5) . .
C2 C6 H16 120.2 . .
C5 C6 H16 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.339(4) 2_565
Sm1 O2 2.360(4) .
Sm1 O3 2.430(4) 1_545
Sm1 O6 2.431(4) .
Sm1 O5 2.442(5) .
Sm1 O8 2.457(5) .
Sm1 O9 2.487(5) .
Sm1 O7 2.500(5) .
O1 C1 1.255(7) .
O7 H7 0.83(12) .
O7 H8 0.78(12) .
O6 H9 0.83(10) .
O6 H10 0.84(14) .
O3 C7 1.273(7) .
O3 Sm1 2.430(4) 1_565
O5 H6 0.78(9) .
O5 H5 0.58(8) .
O4 C7 1.252(7) .
O4 Sm1 2.339(4) 2_565
O9 H2 0.76(9) .
O9 H1 0.94(10) .
O8 H3 0.81(7) .
O8 H4 0.96(9) .
O2 C1 1.269(7) .
C2 C3 1.390(8) .
C2 C6 1.395(8) .
C2 C1 1.503(8) .
N4 C8 1.339(7) .
N4 N3 1.347(7) .
N3 N2 1.314(7) .
N2 N1 1.347(7) .
N1 C8 1.341(7) .
C8 C9 1.474(8) .
C7 C5 1.501(8) .
C5 C4 1.385(8) .
C5 C6 1.402(8) .
C4 C9 1.392(8) .
C4 H14 0.9300 .
C3 C9 1.394(8) .
C3 H15 0.9300 .
C6 H16 0.9300 .
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
O8 H3 O9 0.81(7) 2.13(7) 2.918(7) 167(6) 2_666
O8 H4 N1 0.96(9) 1.81(9) 2.767(7) 175(7) 1_656
O8 H4 N2 0.96(9) 2.62(9) 3.468(7) 147(6) 1_656
O9 H2 O1 0.76(9) 1.93(10) 2.674(6) 164(10) 2_666
O9 H1 N4 0.94(10) 1.99(10) 2.917(7) 175(7) 1_655
O5 H6 N3 0.78(9) 1.93(10) 2.712(7) 175(9) 2_455
O5 H5 O3 0.58(8) 2.52(9) 3.061(8) 157(11) 2_565
O6 H9 N2 0.83(10) 2.10(10) 2.894(7) 161(9) 1_656
O7 H7 O1 0.83(12) 2.11(12) 2.868(7) 151(10) 2_666
O7 H8 N2 0.78(12) 2.59(11) 3.112(7) 126(10) 2
O7 H8 N1 0.78(12) 2.67(12) 3.382(7) 154(10) 2
O6 H10 O1 0.84(14) 2.15(13) 2.908(7) 149(12) 2_566
