#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:21:38 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153111 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/08/7220812.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_7220812
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 Gd N4 O9'
_chemical_formula_weight         478.48
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-11-12 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                116.8210(10)
_cell_angle_beta                 107.3330(10)
_cell_angle_gamma                95.6690(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9767(5)
_cell_length_b                   9.7325(5)
_cell_length_c                   10.3966(6)
_cell_measurement_temperature    296(2)
_cell_volume                     661.32(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4839
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    5.075
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_F_000             462
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method hydrothermal
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0553P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3065
_reflns_number_total             3218
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00823a2.cif
_cod_data_source_block           JJ
_cod_depositor_comments
'Adding full bibliography for 7220808--7220812.cif.'
_cod_database_code               7220812
_audit_block_doi                 10.5517/cc13ptzl
_shelx_shelxl_version_number     2014/7
_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.
;
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
C1 C 0.7198(5) 0.4417(4) 0.5032(4) 0.0148(6) Uani 1 1 d . .
H11 H 0.7957 0.4505 0.5955 0.018 Uiso 1 1 calc R U
C2 C 0.7649(5) 0.5573(4) 0.4661(4) 0.0135(6) Uani 1 1 d . .
C3 C 0.6478(5) 0.5463(4) 0.3296(4) 0.0146(6) Uani 1 1 d . .
H12 H 0.6755 0.6232 0.3038 0.018 Uiso 1 1 calc R U
C4 C 0.4895(5) 0.4200(4) 0.2324(4) 0.0140(6) Uani 1 1 d . .
C9 C 0.3595(5) 0.4119(4) 0.0894(4) 0.0146(6) Uani 1 1 d . .
C10 C 0.5209(5) 1.1940(4) 0.4518(4) 0.0117(6) Uani 1 1 d . .
C6 C 0.9307(5) 0.6913(4) 0.5731(4) 0.0147(6) Uani 1 1 d . .
C7 C 0.5645(5) 0.3141(4) 0.4057(4) 0.0137(6) Uani 1 1 d . .
C8 C 0.4493(5) 0.3024(4) 0.2674(4) 0.0159(7) Uani 1 1 d . .
H13 H 0.3463 0.2159 0.1994 0.019 Uiso 1 1 calc R U
Gd1 Gd 0.29191(2) 0.79641(2) 0.19585(2) 0.01232(8) Uani 1 1 d . .
H1 H 0.659(11) 0.893(10) 0.402(10) 0.07(3) Uiso 1 1 d . .
H2 H 0.676(9) 0.950(8) 0.343(8) 0.05(2) Uiso 1 1 d . .
H3 H 0.512(9) 0.849(7) 0.038(7) 0.029(15) Uiso 1 1 d . .
H4 H 0.369(7) 0.872(6) -0.034(7) 0.027(13) Uiso 1 1 d . .
H5 H 0.073(9) 0.990(7) 0.153(7) 0.032(18) Uiso 1 1 d . .
H6 H -0.064(13) 0.859(11) 0.004(11) 0.09(3) Uiso 1 1 d . .
H7 H 0.044(8) 0.664(7) -0.150(7) 0.043(16) Uiso 1 1 d . .
H8 H 0.068(8) 0.528(7) -0.132(7) 0.035(15) Uiso 1 1 d . .
H9 H -0.093(11) 0.725(9) 0.188(9) 0.06(2) Uiso 1 1 d . .
H10 H 0.024(7) 0.753(6) 0.331(7) 0.019(12) Uiso 1 1 d . .
N1 N 1.1544(5) 0.8925(4) 0.6685(4) 0.0202(6) Uani 1 1 d . .
N2 N 1.1663(5) 0.8533(4) 0.7758(4) 0.0194(6) Uani 1 1 d . .
N3 N 1.0263(4) 0.7275(4) 0.7197(4) 0.0190(6) Uani 1 1 d . .
N4 N 1.0061(4) 0.7913(4) 0.5376(4) 0.0186(6) Uani 1 1 d . .
O1 O 0.6212(4) 0.8727(3) 0.3227(4) 0.0192(5) Uani 1 1 d . .
O2 O 0.3652(4) 0.7872(3) 0.4244(3) 0.0184(5) Uani 1 1 d . .
O3 O 0.0162(4) 0.7256(4) 0.2376(4) 0.0238(6) Uani 1 1 d . .
O4 O 0.3401(4) 0.5418(3) 0.0959(3) 0.0215(6) Uani 1 1 d . .
O5 O 0.0656(4) 0.6226(3) -0.0689(3) 0.0237(6) Uani 1 1 d . .
O6 O 0.0703(5) 0.9230(4) 0.1013(4) 0.0268(7) Uani 1 1 d . .
O7 O 0.4232(5) 0.8702(4) 0.0489(4) 0.0241(6) Uani 1 1 d . .
O8 O 0.3736(4) 1.0818(3) 0.3665(3) 0.0188(5) Uani 1 1 d . .
O9 O 0.2764(4) 0.2750(3) -0.0291(3) 0.0201(5) Uani 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'
Gd Gd -0.1653 3.9035 '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
C7 C1 C2 121.5(3) . .
C1 C2 C3 119.1(3) . .
C1 C2 C6 119.7(3) . .
C3 C2 C6 121.2(3) . .
C4 C3 C2 119.8(3) . .
C8 C4 C3 120.6(3) . .
C8 C4 C9 119.5(3) . .
C3 C4 C9 119.9(3) . .
O9 C9 O4 124.5(3) . .
O9 C9 C4 117.4(3) . .
O4 C9 C4 118.1(3) . .
O2 C10 O8 124.0(3) 2_676 .
O2 C10 C7 116.6(3) 2_676 1_565
O8 C10 C7 119.4(3) . 1_565
N4 C6 N3 111.5(3) . .
N4 C6 C2 124.9(3) . .
N3 C6 C2 123.7(3) . .
C1 C7 C8 119.1(3) . .
C1 C7 C10 119.4(3) . 1_545
C8 C7 C10 121.5(3) . 1_545
C4 C8 C7 119.9(3) . .
O2 Gd1 O4 83.14(10) . .
O2 Gd1 O7 142.77(11) . .
O4 Gd1 O7 94.43(11) . .
O2 Gd1 O8 84.66(9) . .
O4 Gd1 O8 155.86(10) . .
O7 Gd1 O8 82.88(10) . .
O2 Gd1 O1 71.82(10) . .
O4 Gd1 O1 80.87(10) . .
O7 Gd1 O1 71.13(11) . .
O8 Gd1 O1 75.55(9) . .
O2 Gd1 O5 133.75(9) . .
O4 Gd1 O5 70.88(10) . .
O7 Gd1 O5 78.48(10) . .
O8 Gd1 O5 131.22(10) . .
O1 Gd1 O5 136.35(11) . .
O2 Gd1 O3 68.74(10) . .
O4 Gd1 O3 96.69(10) . .
O7 Gd1 O3 147.85(11) . .
O8 Gd1 O3 98.19(10) . .
O1 Gd1 O3 140.48(11) . .
O5 Gd1 O3 76.90(11) . .
O2 Gd1 O6 127.75(11) . .
O4 Gd1 O6 135.89(11) . .
O7 Gd1 O6 78.28(12) . .
O8 Gd1 O6 67.21(11) . .
O1 Gd1 O6 134.05(11) . .
O5 Gd1 O6 65.03(11) . .
O3 Gd1 O6 72.76(11) . .
N2 N1 N4 109.7(3) . .
N1 N2 N3 109.4(3) . .
N2 N3 C6 105.1(3) . .
C6 N4 N1 104.3(3) . .
C10 O2 Gd1 151.7(2) 2_676 .
C9 O4 Gd1 157.9(3) . .
C10 O8 Gd1 136.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C7 1.384(5) .
C1 C2 1.392(5) .
C2 C3 1.397(5) .
C2 C6 1.470(5) .
C3 C4 1.392(5) .
C4 C8 1.385(5) .
C4 C9 1.500(5) .
C9 O9 1.261(4) .
C9 O4 1.263(4) .
C10 O2 1.255(4) 2_676
C10 O8 1.270(4) .
C10 C7 1.497(4) 1_565
C6 N4 1.338(4) .
C6 N3 1.341(5) .
C7 C8 1.403(5) .
C7 C10 1.497(4) 1_545
Gd1 O2 2.317(3) .
Gd1 O4 2.338(3) .
Gd1 O7 2.396(3) .
Gd1 O8 2.407(3) .
Gd1 O1 2.420(3) .
Gd1 O5 2.436(3) .
Gd1 O3 2.457(3) .
Gd1 O6 2.469(3) .
N1 N2 1.314(5) .
N1 N4 1.350(5) .
N2 N3 1.336(4) .
O2 C10 1.255(4) 2_676
