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#$Date: 2021-04-29 11:20:54 +0300 (Thu, 29 Apr 2021) $
#$Revision: 264686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/22/1562250.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_1562250
loop_
_publ_author_name
'Chen, Mao-Long'
'Shi, Yan-Ru'
'Yang, Yu-Chen'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Acidic 1,3-propanediaminetetraacetato lanthanides with luminescent and
 catalytic ester hydrolysis properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              265
_journal_page_last               273
_journal_paper_doi               10.1016/j.jssc.2014.07.037
_journal_volume                  219
_journal_year                    2014
_chemical_formula_moiety         'C11 H22 N2 O11 Sm, 0.5(Cl2 O2), H2 O'
_chemical_formula_sum            'C11 H24 Cl N2 O13 Sm'
_chemical_formula_weight         578.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.963(9)
_cell_angle_beta                 96.854(7)
_cell_angle_gamma                92.941(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8773(8)
_cell_length_b                   10.7934(9)
_cell_length_c                   11.6111(10)
_cell_measurement_temperature    173(2)
_cell_volume                     994.98(17)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7154
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_correction_T_min  0.4515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0460
_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)+(0.0189P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                3541
_reflns_number_total             4092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-219-265.cif
_cod_data_source_block           6
_cod_original_cell_volume        994.98(15)
_cod_database_code               1562250
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.88749(3) 0.82766(3) 0.67620(3) 0.01401(10) Uani 1 1 d . . .
Cl1 Cl 0.8352(4) 0.5524(4) 0.9519(4) 0.0281(8) Uani 0.50 1 d P . .
Cl2 Cl 0.7433(5) 0.7592(4) 1.0523(4) 0.0441(10) Uani 0.50 1 d P . .
O3 O 0.7219(10) 0.8460(10) 1.0352(9) 0.031(2) Uani 0.50 1 d P . .
O4 O 0.8354(11) 0.4597(12) 0.9158(10) 0.039(3) Uani 0.50 1 d P . .
C1 C 0.8677(6) 0.5628(6) 0.2684(5) 0.0189(13) Uani 1 1 d . . .
H1A H 0.8597 0.6251 0.2258 0.023 Uiso 1 1 calc R . .
H1B H 0.9600 0.5152 0.2473 0.023 Uiso 1 1 calc R . .
C2 C 0.8833(6) 0.6466(7) 0.4129(6) 0.0180(13) Uani 1 1 d . . .
C3 C 0.7612(6) 0.3200(6) 0.1256(5) 0.0170(13) Uani 1 1 d . . .
H3A H 0.8036 0.3280 0.0537 0.020 Uiso 1 1 calc R . .
H3B H 0.6646 0.2577 0.0896 0.020 Uiso 1 1 calc R . .
C4 C 0.8739(6) 0.2590(7) 0.1911(6) 0.0198(14) Uani 1 1 d . . .
C5 C 0.3513(6) 0.7387(6) 0.5410(5) 0.0159(13) Uani 1 1 d . . .
H5A H 0.2875 0.6493 0.5085 0.019 Uiso 1 1 calc R . .
H5B H 0.2892 0.8127 0.5866 0.019 Uiso 1 1 calc R . .
C6 C 0.4917(6) 0.7427(6) 0.6325(5) 0.0156(12) Uani 1 1 d . . .
C7 C 0.2875(7) 0.8169(7) 0.3697(6) 0.0244(15) Uani 1 1 d . . .
H7A H 0.1868 0.7628 0.3506 0.029 Uiso 1 1 calc R . .
H7B H 0.3162 0.8090 0.2872 0.029 Uiso 1 1 calc R . .
C8 C 0.2748(8) 0.9666(8) 0.4551(9) 0.0341(19) Uani 1 1 d . . .
C9 C 0.5948(6) 0.5026(6) 0.1565(5) 0.0189(13) Uani 1 1 d . . .
H9A H 0.6223 0.5086 0.0787 0.023 Uiso 1 1 calc R . .
H9B H 0.5072 0.4305 0.1285 0.023 Uiso 1 1 calc R . .
C10 C 0.5448(6) 0.6393(6) 0.2432(5) 0.0179(13) Uani 1 1 d . . .
H10A H 0.4834 0.6752 0.1896 0.022 Uiso 1 1 calc R . .
H10B H 0.6363 0.7062 0.2901 0.022 Uiso 1 1 calc R . .
C11 C 0.4512(6) 0.6261(6) 0.3395(6) 0.0183(13) Uani 1 1 d . . .
H11A H 0.3584 0.5613 0.2917 0.022 Uiso 1 1 calc R . .
H11B H 0.5115 0.5855 0.3895 0.022 Uiso 1 1 calc R . .
N1 N 0.7296(5) 0.4586(5) 0.2186(4) 0.0161(11) Uani 1 1 d . . .
H1 H 0.6996 0.4490 0.2887 0.019 Uiso 1 1 calc R . .
N2 N 0.4038(5) 0.7581(5) 0.4312(4) 0.0142(10) Uani 1 1 d . . .
H2 H 0.4906 0.8218 0.4649 0.017 Uiso 1 1 calc R . .
O1 O 0.7890(4) 0.6177(4) 0.4734(4) 0.0197(9) Uani 1 1 d . . .
O2 O 0.9886(4) 0.7430(5) 0.4642(4) 0.0235(10) Uani 1 1 d . . .
O5 O 0.9067(4) 0.3168(5) 0.3100(4) 0.0229(10) Uani 1 1 d . . .
O6 O 0.9282(4) 0.1526(5) 0.1201(4) 0.0247(10) Uani 1 1 d . . .
O7 O 0.6104(4) 0.8124(4) 0.6342(4) 0.0178(9) Uani 1 1 d . . .
O8 O 0.4802(4) 0.6784(5) 0.6990(4) 0.0238(10) Uani 1 1 d . . .
O9 O 0.1732(5) 1.0143(6) 0.4063(6) 0.0552(18) Uani 1 1 d . . .
O10 O 0.3592(7) 1.0282(6) 0.5603(6) 0.0558(16) Uani 1 1 d . . .
O1W O 0.7798(5) 0.6763(5) 0.7590(4) 0.0300(11) Uani 1 1 d . . .
H1WA H 0.8076 0.7083 0.8470 0.045 Uiso 1 1 d R . .
H1WB H 0.6740 0.6647 0.7437 0.045 Uiso 1 1 d R . .
O2W O 1.1169(5) 0.9855(5) 0.7141(5) 0.0374(12) Uani 1 1 d . . .
H2WA H 1.1011 1.0465 0.6781 0.056 Uiso 1 1 d R . .
H2WB H 1.1503 1.0389 0.8004 0.056 Uiso 1 1 d R . .
O3W O 0.8048(5) 1.0022(6) 0.8670(5) 0.0514(16) Uani 1 1 d . . .
H3WA H 0.7188 0.9678 0.8987 0.077 Uiso 1 1 d R . .
H3WB H 0.8846 1.0477 0.9472 0.077 Uiso 1 1 d R . .
O11 O 0.5191(7) 1.0849(7) 0.8309(6) 0.077(2) Uani 1 1 d . . .
H11C H 0.6153 1.0774 0.8213 0.093 Uiso 1 1 d R . .
H11D H 0.4815 1.0600 0.8828 0.116 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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
C2 Sm1 C4 103.39(16) . 2_766
O1 Sm1 C2 26.29(14) . .
O1 Sm1 C4 104.86(16) . 2_766
O1 Sm1 O2 52.20(13) . .
O1 Sm1 O6 128.56(13) . 2_766
O2 Sm1 C2 26.00(14) . .
O2 Sm1 C4 96.39(14) . 2_766
O2 Sm1 O6 117.90(12) . 2_766
O5 Sm1 C2 78.13(14) 2_766 .
O5 Sm1 C4 25.26(14) 2_766 2_766
O5 Sm1 O1 82.28(13) 2_766 .
O5 Sm1 O2 73.55(13) 2_766 .
O5 Sm1 O6 50.93(13) 2_766 2_766
O6 Sm1 C2 128.96(14) 2_766 .
O6 Sm1 C4 25.75(14) 2_766 2_766
O7 Sm1 C2 88.83(14) . .
O7 Sm1 C4 140.28(15) . 2_766
O7 Sm1 O1 70.74(13) . .
O7 Sm1 O2 108.89(12) . .
O7 Sm1 O5 140.01(14) . 2_766
O7 Sm1 O6 130.66(13) . 2_766
O7 Sm1 O2W 140.95(15) . .
O7 Sm1 O3W 72.47(15) . .
O9 Sm1 C2 83.3(2) 2_676 .
O9 Sm1 C4 145.39(17) 2_676 2_766
O9 Sm1 O1 95.89(19) 2_676 .
O9 Sm1 O2 74.75(17) 2_676 .
O9 Sm1 O5 140.88(14) 2_676 2_766
O9 Sm1 O6 132.99(19) 2_676 2_766
O9 Sm1 O7 72.68(14) 2_676 .
O9 Sm1 O1W 143.36(14) 2_676 .
O9 Sm1 O2W 70.81(17) 2_676 .
O9 Sm1 O3W 81.7(2) 2_676 .
O1W Sm1 C2 102.28(17) . .
O1W Sm1 C4 69.22(15) . 2_766
O1W Sm1 O1 78.42(15) . .
O1W Sm1 O2 123.70(15) . .
O1W Sm1 O5 74.84(14) . 2_766
O1W Sm1 O6 70.47(14) . 2_766
O1W Sm1 O7 71.29(13) . .
O1W Sm1 O2W 140.81(16) . .
O1W Sm1 O3W 81.46(19) . .
O2W Sm1 C2 100.20(16) . .
O2W Sm1 C4 74.59(17) . 2_766
O2W Sm1 O1 126.25(14) . .
O2W Sm1 O2 74.20(15) . .
O2W Sm1 O5 78.94(15) . 2_766
O2W Sm1 O6 70.41(16) . 2_766
O3W Sm1 C2 158.82(15) . .
O3W Sm1 C4 97.44(16) . 2_766
O3W Sm1 O1 142.07(15) . .
O3W Sm1 O2 154.41(18) . .
O3W Sm1 O5 122.64(15) . 2_766
O3W Sm1 O6 72.08(14) . 2_766
O3W Sm1 O2W 88.90(18) . .
O4 Cl1 Cl2 157.8(7) . .
O3 Cl2 Cl1 138.5(6) . .
N1 C1 C2 111.2(4) . .
C1 C2 Sm1 172.3(4) . .
O1 C2 Sm1 61.4(3) . .
O1 C2 C1 119.1(5) . .
O2 C2 Sm1 62.9(3) . .
O2 C2 C1 117.0(5) . .
O2 C2 O1 123.9(6) . .
N1 C3 C4 111.0(5) . .
C3 C4 Sm1 173.2(4) . 2_766
O5 C4 Sm1 59.1(3) . 2_766
O5 C4 C3 118.4(5) . .
O5 C4 O6 124.2(5) . .
O6 C4 Sm1 65.4(3) . 2_766
O6 C4 C3 117.4(5) . .
N2 C5 C6 108.3(4) . .
O7 C6 C5 116.1(5) . .
O8 C6 C5 118.4(5) . .
O8 C6 O7 125.5(5) . .
N2 C7 C8 112.1(6) . .
O9 C8 C7 112.2(7) . .
O10 C8 C7 120.7(6) . .
O10 C8 O9 127.2(8) . .
C10 C9 N1 114.6(5) . .
C9 C10 C11 112.1(5) . .
N2 C11 C10 114.7(5) . .
C1 N1 C9 113.2(5) . .
C3 N1 C1 112.8(4) . .
C3 N1 C9 108.9(4) . .
C5 N2 C7 112.1(4) . .
C11 N2 C5 109.2(4) . .
C11 N2 C7 113.9(5) . .
C2 O1 Sm1 92.3(4) . .
C2 O2 Sm1 91.1(3) . .
C4 O5 Sm1 95.6(3) . 2_766
C4 O6 Sm1 88.8(3) . 2_766
C6 O7 Sm1 141.7(4) . .
C8 O9 Sm1 147.7(4) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 C2 2.844(6) .
Sm1 C4 2.894(6) 2_766
Sm1 O1 2.499(4) .
Sm1 O2 2.532(4) .
Sm1 O5 2.495(4) 2_766
Sm1 O6 2.632(4) 2_766
Sm1 O7 2.433(4) .
Sm1 O9 2.339(4) 2_676
Sm1 O1W 2.427(4) .
Sm1 O2W 2.458(4) .
Sm1 O3W 2.450(4) .
Cl1 Cl2 2.286(6) .
Cl1 O4 0.907(11) .
Cl2 O3 1.058(9) .
C1 C2 1.517(8) .
C1 N1 1.497(7) .
C2 O1 1.261(6) .
C2 O2 1.247(7) .
C3 C4 1.523(8) .
C3 N1 1.495(7) .
C4 Sm1 2.894(6) 2_766
C4 O5 1.241(7) .
C4 O6 1.258(7) .
C5 C6 1.524(7) .
C5 N2 1.498(6) .
C6 O7 1.256(6) .
C6 O8 1.246(6) .
C7 C8 1.516(9) .
C7 N2 1.501(7) .
C8 O9 1.254(8) .
C8 O10 1.241(9) .
C9 C10 1.518(8) .
C9 N1 1.522(7) .
C10 C11 1.519(7) .
C11 N2 1.493(7) .
O5 Sm1 2.495(4) 2_766
O6 Sm1 2.632(4) 2_766
O9 Sm1 2.339(4) 2_676
