#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180474 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214381.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_7214381
loop_
_publ_author_name
'Sun, Yan-Qiong'
'Liu, Qi'
'Zhou, Liang-Liang'
'Chen, Yi-Ping'
_publ_section_title
;
 Ln--Cd heterometal organic--inorganic hybrid materials based on diverse
 Ln--Cd oxo-cluster chains: syntheses, structures and visible luminescence
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3986
_journal_paper_doi               10.1039/c3ce42278j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C15 H14 Cd N2 O12 S Sm,1(O)'
_chemical_formula_sum            'C15 H14 Cd N2 O13 S Sm'
_chemical_formula_weight         725.09
_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
_cell_angle_alpha                86.62(3)
_cell_angle_beta                 89.74(3)
_cell_angle_gamma                74.37(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8213(18)
_cell_length_b                   9.1383(18)
_cell_length_c                   13.398(3)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4083
_cell_measurement_theta_min      3.0464
_cell_volume                     1038.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6929
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    3.998
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.272
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0660
_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)+(0.1191P)²+2.9621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                3415
_reflns_number_total             3542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42278j2.cif
_cod_data_source_block           sm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214381
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
Sm Sm 0.21188(4) 0.81422(4) 0.50826(3) 0.0250(2) Uani 1 1 d .
Cd Cd 0.36530(7) 0.33444(7) 0.28486(5) 0.0283(3) Uani 1 1 d .
S S 0.2908(3) 0.9419(3) 0.70401(17) 0.0323(5) Uani 1 1 d .
O1 O 0.0977(7) 0.6162(7) 0.5732(5) 0.0383(16) Uani 1 1 d .
O1W O 0.0772(9) 0.7794(8) 0.3530(6) 0.0471(18) Uani 1 1 d .
H1WA H 0.0937 0.6846 0.3449 0.071 Uiso 1 1 d R
H1WB H -0.0214 0.8199 0.3579 0.071 Uiso 1 1 d R
O2 O -0.0784(7) 0.9069(6) 0.5459(5) 0.0308(13) Uani 1 1 d .
O2W O 0.4137(7) 0.8569(7) 0.3970(5) 0.0351(14) Uani 1 1 d .
H2WA H 0.5033 0.7946 0.4137 0.053 Uiso 1 1 d R
H2WB H 0.3911 0.8431 0.3364 0.053 Uiso 1 1 d R
O3 O -0.2847(7) 0.8396(8) 0.6170(6) 0.0436(18) Uani 1 1 d .
O3W O 0.7004(11) 0.6682(11) 0.3709(11) 0.105(5) Uani 1 1 d .
O4 O -0.0972(7) 0.5548(7) 0.6619(5) 0.0352(14) Uani 1 1 d .
O5 O 0.5388(7) 0.3641(6) 0.4091(5) 0.0294(13) Uani 1 1 d .
O6 O 0.3392(7) 0.5742(7) 0.4186(5) 0.0330(13) Uani 1 1 d .
O7 O 0.1810(8) 0.8447(8) 0.6904(5) 0.0406(15) Uani 1 1 d .
O8 O 0.3488(8) 0.9680(7) 0.6011(5) 0.0369(14) Uani 1 1 d .
O9 O 0.4253(8) 0.8601(7) 0.7694(5) 0.0382(15) Uani 1 1 d .
O10 O 0.2062(9) 1.0869(9) 0.7450(6) 0.056(2) Uani 1 1 d .
N1 N 0.2443(10) 0.2776(10) 0.1412(6) 0.0404(19) Uani 1 1 d .
N2 N 0.3599(10) 0.5269(9) 0.1640(6) 0.0394(19) Uani 1 1 d .
C1 C 0.1906(15) 0.1560(14) 0.1330(11) 0.065(3) Uani 1 1 d .
H1 H 0.1951 0.0902 0.1892 0.078 Uiso 1 1 calc R
C2 C 0.1284(16) 0.1219(17) 0.0453(11) 0.072(4) Uani 1 1 d .
H2 H 0.0968 0.0331 0.0419 0.086 Uiso 1 1 calc R
C3 C 0.1148(15) 0.2218(19) -0.0356(11) 0.081(5) Uani 1 1 d .
H3 H 0.0679 0.2038 -0.0939 0.097 Uiso 1 1 calc R
C4 C 0.1706(13) 0.3523(15) -0.0327(8) 0.053(3) Uani 1 1 d .
C5 C 0.1627(17) 0.465(2) -0.1136(9) 0.083(5) Uani 1 1 d .
H5 H 0.1161 0.4542 -0.1737 0.100 Uiso 1 1 calc R
C6 C 0.2193(16) 0.585(2) -0.1055(9) 0.073(4) Uani 1 1 d .
H6 H 0.2129 0.6532 -0.1605 0.087 Uiso 1 1 calc R
C7 C 0.2905(13) 0.6117(13) -0.0141(8) 0.053(3) Uani 1 1 d .
C8 C 0.3523(16) 0.7344(14) 0.0003(10) 0.064(3) Uani 1 1 d .
H8 H 0.3518 0.8045 -0.0530 0.077 Uiso 1 1 calc R
C9 C 0.4142(16) 0.7548(14) 0.0915(12) 0.070(4) Uani 1 1 d .
H9 H 0.4540 0.8380 0.0989 0.085 Uiso 1 1 calc R
C10 C 0.4172(15) 0.6471(12) 0.1752(10) 0.056(3) Uani 1 1 d .
H10 H 0.4586 0.6609 0.2365 0.067 Uiso 1 1 calc R
C11 C 0.2971(11) 0.5106(11) 0.0722(7) 0.040(2) Uani 1 1 d .
C12 C 0.2323(11) 0.3770(13) 0.0629(7) 0.042(2) Uani 1 1 d .
C13 C 0.4645(9) 0.4844(9) 0.4519(6) 0.0249(17) Uani 1 1 d .
C14 C -0.0377(10) 0.6452(9) 0.6097(7) 0.0306(19) Uani 1 1 d .
C15 C -0.1425(10) 0.8121(10) 0.5881(6) 0.0296(18) 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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
O2W Sm O1 141.7(2) . .
O2W Sm O8 74.9(2) . .
O1 Sm O8 128.4(2) . .
O2W Sm O7 130.1(2) . .
O1 Sm O7 73.6(2) . .
O8 Sm O7 57.2(2) . .
O2W Sm O1W 84.7(3) . .
O1 Sm O1W 82.0(3) . .
O8 Sm O1W 148.7(2) . .
O7 Sm O1W 144.5(2) . .
O2W Sm O2 143.1(2) . .
O1 Sm O2 66.04(19) . .
O8 Sm O2 107.5(2) . .
O7 Sm O2 71.3(2) . .
O1W Sm O2 75.4(2) . .
O2W Sm O6 69.6(2) . .
O1 Sm O6 72.3(2) . .
O8 Sm O6 126.8(2) . .
O7 Sm O6 128.4(2) . .
O1W Sm O6 64.1(2) . .
O2 Sm O6 124.8(2) . .
O2W Sm O2 82.2(2) . 2_576
O1 Sm O2 129.8(2) . 2_576
O8 Sm O2 73.9(2) . 2_576
O7 Sm O2 96.1(2) . 2_576
O1W Sm O2 80.1(2) . 2_576
O2 Sm O2 64.2(2) . 2_576
O6 Sm O2 135.5(2) . 2_576
O2W Sm O5 78.4(2) . 2_666
O1 Sm O5 81.9(2) . 2_666
O8 Sm O5 71.3(2) . 2_666
O7 Sm O5 74.1(2) . 2_666
O1W Sm O5 127.9(2) . 2_666
O2 Sm O5 138.0(2) . 2_666
O6 Sm O5 63.81(19) . 2_666
O2 Sm O5 143.48(19) 2_576 2_666
O2W Sm S 102.44(17) . .
O1 Sm S 100.94(18) . .
O8 Sm S 28.59(15) . .
O7 Sm S 28.63(15) . .
O1W Sm S 162.47(17) . .
O2 Sm S 89.88(16) . .
O6 Sm S 133.33(15) . .
O2 Sm S 85.02(15) 2_576 .
O5 Sm S 69.53(14) 2_666 .
O3 Cd N2 160.1(3) 2_566 .
O3 Cd O9 89.5(2) 2_566 2_666
N2 Cd O9 101.3(2) . 2_666
O3 Cd O5 91.8(3) 2_566 .
N2 Cd O5 105.4(3) . .
O9 Cd O5 86.2(2) 2_666 .
O3 Cd N1 92.7(3) 2_566 .
N2 Cd N1 72.7(3) . .
O9 Cd N1 81.5(3) 2_666 .
O5 Cd N1 166.9(2) . .
O3 Cd O4 70.6(2) 2_566 2_566
N2 Cd O4 94.1(2) . 2_566
O9 Cd O4 155.1(2) 2_666 2_566
O5 Cd O4 108.6(2) . 2_566
N1 Cd O4 84.5(3) . 2_566
O3 Cd O6 101.5(2) 2_566 .
N2 Cd O6 83.1(2) . .
O9 Cd O6 134.3(2) 2_666 .
O5 Cd O6 49.55(18) . .
N1 Cd O6 140.9(2) . .
O4 Cd O6 66.7(2) 2_566 .
O10 S O9 110.9(4) . .
O10 S O8 110.8(4) . .
O9 S O8 109.5(4) . .
O10 S O7 110.4(5) . .
O9 S O7 110.5(4) . .
O8 S O7 104.6(4) . .
O10 S Sm 126.7(3) . .
O9 S Sm 122.4(3) . .
O8 S Sm 52.2(3) . .
O7 S Sm 52.4(3) . .
C14 O1 Sm 122.2(5) . .
C15 O2 Sm 117.3(5) . .
C15 O2 Sm 126.9(5) . 2_576
Sm O2 Sm 115.8(2) . 2_576
C15 O3 Cd 120.6(5) . 2_566
C14 O4 Cd 114.6(5) . 2_566
C13 O5 Cd 104.9(5) . .
C13 O5 Sm 119.8(5) . 2_666
Cd O5 Sm 133.5(2) . 2_666
C13 O6 Sm 120.1(5) . .
C13 O6 Cd 80.9(5) . .
Sm O6 Cd 158.2(3) . .
S O7 Sm 98.9(3) . .
S O8 Sm 99.2(3) . .
S O9 Cd 123.0(4) . 2_666
C1 N1 C12 119.1(10) . .
C1 N1 Cd 125.4(8) . .
C12 N1 Cd 115.5(7) . .
C10 N2 C11 118.8(9) . .
C10 N2 Cd 125.4(8) . .
C11 N2 Cd 115.7(6) . .
N1 C1 C2 123.7(14) . .
C3 C2 C1 118.2(14) . .
C2 C3 C4 121.3(11) . .
C3 C4 C5 126.0(13) . .
C3 C4 C12 115.7(11) . .
C5 C4 C12 118.2(13) . .
C6 C5 C4 122.6(12) . .
C5 C6 C7 122.1(12) . .
C8 C7 C11 114.6(11) . .
C8 C7 C6 125.5(12) . .
C11 C7 C6 119.8(12) . .
C9 C8 C7 121.9(11) . .
C8 C9 C10 120.1(12) . .
N2 C10 C9 119.7(12) . .
N2 C11 C7 124.8(10) . .
N2 C11 C12 117.3(8) . .
C7 C11 C12 117.9(9) . .
N1 C12 C4 121.9(10) . .
N1 C12 C11 118.6(8) . .
C4 C12 C11 119.2(10) . .
O6 C13 O5 123.8(8) . .
O6 C13 C13 119.6(9) . 2_666
O5 C13 C13 116.6(8) . 2_666
O1 C14 O4 127.1(8) . .
O1 C14 C15 115.5(8) . .
O4 C14 C15 117.3(7) . .
O2 C15 O3 126.2(8) . .
O2 C15 C14 117.6(7) . .
O3 C15 C14 116.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O2W 2.414(6) .
Sm O1 2.415(6) .
Sm O8 2.473(6) .
Sm O7 2.478(7) .
Sm O1W 2.479(8) .
Sm O2 2.530(6) .
Sm O6 2.546(6) .
Sm O2 2.565(5) 2_576
Sm O5 2.569(6) 2_666
Sm S 3.088(2) .
Cd O3 2.262(6) 2_566
Cd N2 2.310(7) .
Cd O9 2.339(6) 2_666
Cd O5 2.342(6) .
Cd N1 2.355(8) .
Cd O4 2.431(6) 2_566
Cd O6 2.873(6) .
S O10 1.471(7) .
S O9 1.479(7) .
S O8 1.497(6) .
S O7 1.498(7) .
O1 C14 1.255(10) .
O2 C15 1.261(11) .
O2 Sm 2.565(5) 2_576
O3 C15 1.275(11) .
O3 Cd 2.262(6) 2_566
O4 C14 1.269(11) .
O4 Cd 2.431(6) 2_566
O5 C13 1.285(10) .
O5 Sm 2.569(6) 2_666
O6 C13 1.252(10) .
O9 Cd 2.339(6) 2_666
N1 C1 1.331(14) .
N1 C12 1.332(14) .
N2 C10 1.344(14) .
N2 C11 1.384(13) .
C1 C2 1.385(17) .
C2 C3 1.36(2) .
C3 C4 1.41(2) .
C4 C5 1.44(2) .
C4 C12 1.447(14) .
C5 C6 1.33(2) .
C6 C7 1.44(2) .
C7 C8 1.40(2) .
C7 C11 1.428(13) .
C8 C9 1.38(2) .
C9 C10 1.442(16) .
C11 C12 1.492(15) .
C13 C13 1.510(17) 2_666
C14 C15 1.567(12) .
