#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211872.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_7211872
loop_
_publ_author_name
'Wang, Zhuo'
'Xing, Yong-Heng'
'Wang, Chun-Guang'
'Sun, Li-Xian'
'Zhang, Jian'
'Ge, Mao-Fa'
'Niu, Shu-Yun'
_publ_section_title
;
 Synthesis, structure and luminescent properties of coordination polymers
 with 1,2-benzenedicarboxylic acid and a series of flexible dicarboxylate
 ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              762
_journal_paper_doi               10.1039/b916127a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C10 H11 O9 Sm'
_chemical_formula_weight         425.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.703(2)
_cell_length_b                   5.9725(12)
_cell_length_c                   18.446(4)
_cell_measurement_reflns_used    11718
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     1277.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11718
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  0.6857
_exptl_absorpt_correction_T_min  0.4697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            clorless
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0421
_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+24.2889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2440
_reflns_number_total             2922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916127a.txt
_cod_data_source_block           wz-339-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1278.0(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7211872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.84715(3) 0.91266(7) 0.04062(2) 0.01355(13) Uani 1 1 d .
C1 C 0.9683(7) 0.6200(13) 0.1457(4) 0.0159(16) Uani 1 1 d .
C2 C 1.0275(7) 0.4661(14) 0.2023(5) 0.0202(17) Uani 1 1 d .
C3 C 1.0230(9) 0.5053(17) 0.2759(5) 0.029(2) Uani 1 1 d .
H3C H 0.9820 0.6285 0.2894 0.034 Uiso 1 1 calc R
C4 C 1.0768(10) 0.3686(18) 0.3295(5) 0.037(3) Uani 1 1 d .
H4A H 1.0749 0.4017 0.3786 0.044 Uiso 1 1 calc R
C5 C 1.1342(9) 0.1800(18) 0.3095(5) 0.035(2) Uani 1 1 d .
H5A H 1.1694 0.0843 0.3455 0.042 Uiso 1 1 calc R
C6 C 1.1396(9) 0.1324(17) 0.2367(5) 0.030(2) Uani 1 1 d .
H6A H 1.1769 0.0039 0.2238 0.036 Uiso 1 1 calc R
C7 C 1.0885(7) 0.2787(14) 0.1823(4) 0.0179(17) Uani 1 1 d .
C8 C 1.1031(6) 0.2235(13) 0.1055(4) 0.0134(15) Uiso 1 1 d .
C9 C 0.6249(7) 0.7089(15) 0.0209(5) 0.0209(18) Uani 1 1 d .
C10 C 0.5107(9) 0.6105(15) -0.0032(6) 0.027(2) Uani 1 1 d .
H10 H 0.453(9) 0.686(18) -0.028(6) 0.03(3) Uiso 1 1 d .
O1W O 0.7837(6) 1.1798(13) 0.1251(4) 0.0344(17) Uani 1 1 d D
H1WB H 0.724(4) 1.220(12) 0.1429(16) 0.052 Uiso 1 1 d D
H1WA H 0.7763 1.1585 0.1695 0.052 Uiso 1 1 calc RD
O1 O 0.9861(5) 0.6057(10) 0.0796(3) 0.0188(12) Uani 1 1 d .
O2W O 0.8114(6) 1.2502(11) -0.0292(4) 0.0256(14) Uani 1 1 d D
H2WB H 0.791(5) 1.376(5) -0.040(3) 0.038 Uiso 1 1 d D
H2WA H 0.8415 1.3180 -0.0601 0.038 Uiso 1 1 calc RD
O2 O 0.8991(6) 0.7633(11) 0.1645(3) 0.0272(14) Uani 1 1 d .
O3W O 0.7012(9) 0.6122(19) 0.2296(5) 0.060(3) Uani 1 1 d D
H3WB H 0.737(13) 0.71(2) 0.207(8) 0.089 Uiso 1 1 d D
H3WA H 0.638(8) 0.66(3) 0.206(8) 0.089 Uiso 1 1 d D
O3 O 1.1925(5) 0.2820(10) 0.0804(3) 0.0223(13) Uiso 1 1 d .
O4 O 1.0291(5) 0.0996(10) 0.0659(3) 0.0195(12) Uiso 1 1 d .
O5 O 0.7100(5) 0.5889(11) 0.0500(3) 0.0244(13) Uani 1 1 d .
O6 O 0.6379(5) 0.9117(11) 0.0098(4) 0.0275(14) 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'
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 O2W 78.5(2) 1_565 .
O4 Sm1 O1W 84.7(2) 1_565 .
O2W Sm1 O1W 75.2(2) . .
O4 Sm1 O6 152.3(2) 1_565 .
O2W Sm1 O6 77.2(2) . .
O1W Sm1 O6 76.5(2) . .
O4 Sm1 O2 83.3(2) 1_565 .
O2W Sm1 O2 144.1(2) . .
O1W Sm1 O2 72.5(2) . .
O6 Sm1 O2 109.5(2) . .
O4 Sm1 O1 76.0(2) 1_565 .
O2W Sm1 O1 146.5(2) . .
O1W Sm1 O1 123.0(2) . .
O6 Sm1 O1 131.4(2) . .
O2 Sm1 O1 52.56(19) . .
O4 Sm1 O3 116.43(19) 1_565 3_765
O2W Sm1 O3 85.0(2) . 3_765
O1W Sm1 O3 147.7(2) . 3_765
O6 Sm1 O3 74.3(2) . 3_765
O2 Sm1 O3 130.9(2) . 3_765
O1 Sm1 O3 87.29(19) . 3_765
O4 Sm1 O5 153.8(2) 1_565 .
O2W Sm1 O5 127.7(2) . .
O1W Sm1 O5 102.0(2) . .
O6 Sm1 O5 52.3(2) . .
O2 Sm1 O5 74.9(2) . .
O1 Sm1 O5 79.28(19) . .
O3 Sm1 O5 70.3(2) 3_765 .
O4 Sm1 O4 65.8(2) 1_565 3_765
O2W Sm1 O4 72.1(2) . 3_765
O1W Sm1 O4 139.3(2) . 3_765
O6 Sm1 O4 117.9(2) . 3_765
O2 Sm1 O4 127.0(2) . 3_765
O1 Sm1 O4 77.83(18) . 3_765
O3 Sm1 O4 50.77(19) 3_765 3_765
O5 Sm1 O4 116.9(2) . 3_765
O4 Sm1 C1 78.7(2) 1_565 .
O2W Sm1 C1 156.6(2) . .
O1W Sm1 C1 97.7(2) . .
O6 Sm1 C1 123.5(2) . .
O2 Sm1 C1 26.1(2) . .
O1 Sm1 C1 26.4(2) . .
O3 Sm1 C1 109.8(2) 3_765 .
O5 Sm1 C1 75.4(2) . .
O4 Sm1 C1 102.8(2) 3_765 .
O4 Sm1 C9 175.2(2) 1_565 .
O2W Sm1 C9 101.5(2) . .
O1W Sm1 C9 90.6(3) . .
O6 Sm1 C9 25.7(2) . .
O2 Sm1 C9 94.2(2) . .
O1 Sm1 C9 105.8(2) . .
O3 Sm1 C9 68.3(2) 3_765 .
O5 Sm1 C9 26.8(2) . .
O4 Sm1 C9 118.9(2) 3_765 .
C1 Sm1 C9 100.9(2) . .
O4 Sm1 C8 91.6(2) 1_565 3_765
O2W Sm1 C8 77.4(2) . 3_765
O1W Sm1 C8 152.6(2) . 3_765
O6 Sm1 C8 95.7(2) . 3_765
O2 Sm1 C8 134.2(2) . 3_765
O1 Sm1 C8 82.0(2) . 3_765
O3 Sm1 C8 24.8(2) 3_765 3_765
O5 Sm1 C8 93.2(2) . 3_765
O4 Sm1 C8 25.92(19) 3_765 3_765
C1 Sm1 C8 108.2(2) . 3_765
C9 Sm1 C8 93.1(2) . 3_765
O2 C1 O1 120.3(7) . .
O2 C1 C2 118.9(7) . .
O1 C1 C2 120.8(7) . .
O2 C1 Sm1 59.3(4) . .
O1 C1 Sm1 61.1(4) . .
C2 C1 Sm1 177.7(6) . .
C3 C2 C7 118.7(8) . .
C3 C2 C1 120.4(8) . .
C7 C2 C1 120.9(8) . .
C4 C3 C2 122.2(9) . .
C4 C3 H3C 118.9 . .
C2 C3 H3C 118.9 . .
C3 C4 C5 119.0(9) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 120.8(9) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C5 C6 C7 119.8(9) . .
C5 C6 H6A 120.1 . .
C7 C6 H6A 120.1 . .
C2 C7 C6 119.5(8) . .
C2 C7 C8 123.7(7) . .
C6 C7 C8 116.9(8) . .
O3 C8 O4 118.9(7) . .
O3 C8 C7 119.9(7) . .
O4 C8 C7 120.9(7) . .
O3 C8 Sm1 57.4(4) . 3_765
O4 C8 Sm1 61.5(4) . 3_765
C7 C8 Sm1 174.2(5) . 3_765
O6 C9 O5 120.6(8) . .
O6 C9 C10 117.7(8) . .
O5 C9 C10 121.7(8) . .
O6 C9 Sm1 58.3(4) . .
O5 C9 Sm1 62.7(4) . .
C10 C9 Sm1 169.8(7) . .
C10 C10 C9 122.3(12) 3_665 .
C10 C10 H10 114(7) 3_665 .
C9 C10 H10 123(7) . .
Sm1 O1W H1WB 141(5) . .
C1 O1 Sm1 92.5(5) . .
Sm1 O2W H2WB 160(3) . .
C1 O2 Sm1 94.6(5) . .
H3WB O3W H3WA 89(10) . .
C8 O3 Sm1 97.7(5) . 3_765
C8 O4 Sm1 153.0(5) . 1_545
C8 O4 Sm1 92.5(4) . 3_765
Sm1 O4 Sm1 114.2(2) 1_545 3_765
C9 O5 Sm1 90.5(5) . .
C9 O6 Sm1 96.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.395(6) 1_565
Sm1 O2W 2.399(6) .
Sm1 O1W 2.415(7) .
Sm1 O6 2.440(6) .
Sm1 O2 2.453(6) .
Sm1 O1 2.492(6) .
Sm1 O3 2.505(6) 3_765
Sm1 O5 2.534(6) .
Sm1 O4 2.593(6) 3_765
Sm1 C1 2.845(8) .
Sm1 C9 2.851(8) .
Sm1 C8 2.946(8) 3_765
C1 O2 1.258(10) .
C1 O1 1.267(10) .
C1 C2 1.490(11) .
C2 C3 1.387(12) .
C2 C7 1.403(12) .
C3 C4 1.370(13) .
C3 H3C 0.9300 .
C4 C5 1.386(15) .
C4 H4A 0.9300 .
C5 C6 1.382(13) .
C5 H5A 0.9300 .
C6 C7 1.403(12) .
C6 H6A 0.9300 .
C7 C8 1.486(11) .
C8 O3 1.249(10) .
C8 O4 1.289(9) .
C8 Sm1 2.946(8) 3_765
C9 O6 1.241(11) .
C9 O5 1.285(10) .
C9 C10 1.474(12) .
C10 C10 1.352(18) 3_665
C10 H10 0.89(10) .
O1W H1WB 0.85(2) .
O2W H2WB 0.81(2) .
O3W H3WB 0.85(2) .
O3W H3WA 0.85(2) .
O3 Sm1 2.505(6) 3_765
O4 Sm1 2.395(6) 1_545
O4 Sm1 2.593(6) 3_765
