#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211870.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_7211870
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            'C9 H9 O8.5 Sm'
_chemical_formula_weight         403.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.995(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.694(3)
_cell_length_b                   6.0192(9)
_cell_length_c                   20.467(3)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.13
_cell_volume                     2265.1(6)
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5301
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.222
_exptl_absorpt_correction_T_max  0.7178
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+0.7747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                1827
_reflns_number_total             1988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916127a.txt
_cod_data_source_block           1
_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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C9 H9 O8.50 Sm'
_cod_database_code               7211870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Sm Sm 0.362664(8) -0.17015(3) 0.032561(8) 0.01295(7) Uani 1 1 d .
C1 C 0.34668(17) 0.1224(6) 0.13644(17) 0.0177(7) Uani 1 1 d .
C2 C 0.34174(17) 0.2814(6) 0.19091(17) 0.0172(7) Uani 1 1 d .
C3 C 0.38373(19) 0.2444(6) 0.26073(18) 0.0233(8) Uani 1 1 d .
H3 H 0.4132 0.1190 0.2732 0.028 Uiso 1 1 calc R
C4 C 0.38217(19) 0.3929(7) 0.31212(18) 0.0276(9) Uani 1 1 d .
H4 H 0.4100 0.3653 0.3588 0.033 Uiso 1 1 calc R
C5 C 0.3396(2) 0.5804(7) 0.29430(18) 0.0268(8) Uani 1 1 d .
H5 H 0.3395 0.6816 0.3286 0.032 Uiso 1 1 calc R
C6 C 0.29664(19) 0.6180(6) 0.22447(18) 0.0226(8) Uani 1 1 d .
H6A H 0.2676 0.7442 0.2125 0.027 Uiso 1 1 calc R
C7 C 0.29663(16) 0.4695(5) 0.17253(16) 0.0162(7) Uani 1 1 d .
C8 C 0.24615(15) 0.5229(5) 0.10030(15) 0.0136(6) Uiso 1 1 d .
C9 C 0.49912(17) 0.1120(6) 0.01802(16) 0.0162(7) Uani 1 1 d .
O1W O 0.33619(12) -0.5055(4) -0.03647(12) 0.0254(5) Uani 1 1 d .
H1WB H 0.3622 -0.5934 -0.0366 0.038 Uiso 1 1 d R
H1WA H 0.2958 -0.5644 -0.0450 0.038 Uiso 1 1 d R
O1 O 0.30591(12) 0.1474(4) 0.07290(11) 0.0173(5) Uani 1 1 d .
O2W O 0.44213(13) -0.4453(4) 0.11016(12) 0.0299(6) Uani 1 1 d .
H2WA H 0.4685 -0.4090 0.1503 0.045 Uiso 1 1 d R
H2WB H 0.4517 -0.5604 0.0972 0.045 Uiso 1 1 d R
O2 O 0.39280(12) -0.0337(4) 0.15387(12) 0.0254(6) Uani 1 1 d .
O3W O 0.5000 0.7024(6) 0.2500 0.0356(9) Uani 1 2 d S
H1 H 0.4657 0.7920 0.2301 0.053 Uiso 1 1 d R
O3 O 0.26799(12) 0.6456(3) 0.06118(12) 0.0177(5) Uiso 1 1 d .
O4 O 0.18103(12) 0.4619(4) 0.08048(11) 0.0214(5) Uiso 1 1 d .
O5 O 0.45141(12) 0.1330(4) 0.04551(13) 0.0227(5) Uani 1 1 d .
O6 O 0.54400(12) 0.2538(4) 0.01680(13) 0.0233(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'
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
O1W Sm O3 74.58(7) . 1_545
O1W Sm O2W 76.49(8) . .
O3 Sm O2W 84.33(8) 1_545 .
O1W Sm O6 67.82(7) . 5_655
O3 Sm O6 139.94(8) 1_545 5_655
O2W Sm O6 74.16(8) . 5_655
O1W Sm O5 132.55(7) . .
O3 Sm O5 152.84(7) 1_545 .
O2W Sm O5 99.64(8) . .
O6 Sm O5 65.77(8) 5_655 .
O1W Sm O2 142.08(8) . .
O3 Sm O2 80.66(8) 1_545 .
O2W Sm O2 72.83(8) . .
O6 Sm O2 122.45(8) 5_655 .
O5 Sm O2 75.03(8) . .
O1W Sm O4 86.95(8) . 7
O3 Sm O4 114.54(7) 1_545 7
O2W Sm O4 150.79(8) . 7
O6 Sm O4 77.36(8) 5_655 7
O5 Sm O4 74.03(8) . 7
O2 Sm O4 129.89(8) . 7
O1W Sm O1 143.65(7) . .
O3 Sm O1 78.20(7) 1_545 .
O2W Sm O1 124.30(8) . .
O6 Sm O1 141.72(8) 5_655 .
O5 Sm O1 77.46(7) . .
O2 Sm O1 52.42(7) . .
O4 Sm O1 82.86(7) 7 .
O1W Sm O3 70.53(7) . 7
O3 Sm O3 63.89(9) 1_545 7
O2W Sm O3 138.86(8) . 7
O6 Sm O3 113.43(7) 5_655 7
O5 Sm O3 120.69(8) . 7
O2 Sm O3 122.55(7) . 7
O4 Sm O3 50.78(7) 7 7
O1 Sm O3 76.07(7) . 7
O1W Sm C1 153.07(8) . .
O3 Sm C1 78.61(8) 1_545 .
O2W Sm C1 98.62(9) . .
O6 Sm C1 137.05(8) 5_655 .
O5 Sm C1 74.24(8) . .
O2 Sm C1 26.16(8) . .
O4 Sm C1 106.63(9) 7 .
O1 Sm C1 26.27(8) . .
O3 Sm C1 99.77(8) 7 .
O1W Sm C8 77.10(8) . 7
O3 Sm C8 89.56(8) 1_545 7
O2W Sm C8 153.58(9) . 7
O6 Sm C8 94.99(8) 5_655 7
O5 Sm C8 97.47(8) . 7
O2 Sm C8 131.48(8) . 7
O4 Sm C8 25.10(8) 7 7
O1 Sm C8 79.07(8) . 7
O3 Sm C8 25.70(7) 7 7
C1 Sm C8 105.34(9) . 7
O2 C1 O1 120.2(3) . .
O2 C1 C2 119.7(3) . .
O1 C1 C2 120.0(3) . .
O2 C1 Sm 59.62(17) . .
O1 C1 Sm 60.63(16) . .
C2 C1 Sm 177.1(2) . .
C3 C2 C7 119.4(3) . .
C3 C2 C1 119.3(3) . .
C7 C2 C1 121.3(3) . .
C2 C3 C4 120.6(3) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 119.6(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 C5 120.9(3) . .
C7 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C6 C7 C2 119.1(3) . .
C6 C7 C8 115.9(3) . .
C2 C7 C8 124.9(3) . .
O4 C8 O3 120.3(3) . .
O4 C8 C7 119.9(3) . .
O3 C8 C7 119.6(3) . .
O4 C8 Sm 57.68(16) . 7
O3 C8 Sm 62.64(15) . 7
C7 C8 Sm 172.2(2) . 7
O6 C9 O5 126.3(3) . .
O6 C9 C9 117.1(3) . 5_655
O5 C9 C9 116.6(4) . 5_655
Sm O1W H1WB 126.7 . .
Sm O1W H1WA 118.1 . .
H1WB O1W H1WA 107.9 . .
C1 O1 Sm 93.10(19) . .
Sm O2W H2WA 119.7 . .
Sm O2W H2WB 123.6 . .
H2WA O2W H2WB 115.1 . .
C1 O2 Sm 94.2(2) . .
C8 O3 Sm 152.11(19) . 1_565
C8 O3 Sm 91.66(17) . 7
Sm O3 Sm 116.11(9) 1_565 7
C8 O4 Sm 97.22(19) . 7
C9 O5 Sm 119.2(2) . .
C9 O6 Sm 121.0(2) . 5_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O1W 2.411(2) .
Sm O3 2.415(2) 1_545
Sm O2W 2.436(2) .
Sm O6 2.446(2) 5_655
Sm O5 2.474(2) .
Sm O2 2.477(2) .
Sm O4 2.498(2) 7
Sm O1 2.499(2) .
Sm O3 2.605(2) 7
Sm C1 2.863(3) .
Sm C8 2.932(3) 7
C1 O2 1.266(4) .
C1 O1 1.269(4) .
C1 C2 1.499(5) .
C2 C3 1.389(5) .
C2 C7 1.404(5) .
C3 C4 1.389(5) .
C3 H3 0.9300 .
C4 C5 1.375(5) .
C4 H4 0.9300 .
C5 C6 1.394(5) .
C5 H5 0.9300 .
C6 C7 1.389(5) .
C6 H6A 0.9300 .
C7 C8 1.491(4) .
C8 O4 1.254(4) .
C8 O3 1.272(4) .
C8 Sm 2.932(3) 7
C9 O6 1.235(4) .
C9 O5 1.263(4) .
C9 C9 1.544(6) 5_655
O1W H1WB 0.7377 .
O1W H1WA 0.8311 .
O2W H2WA 0.8289 .
O2W H2WB 0.7883 .
O3W H1 0.8460 .
O3 Sm 2.415(2) 1_565
O3 Sm 2.605(2) 7
O4 Sm 2.498(2) 7
O6 Sm 2.446(2) 5_655
