#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:52:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179601 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/65/4506558.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_4506558
loop_
_publ_author_name
'Jing, Xuemin'
'Zhou, Xiaoying'
'Zhao, Tingting'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Construction of Lanthanide--Organic Frameworks from
 2-(pyridine-3-yl)-1H-4,5-imidazoledicarboxylate and Oxalate
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4225
_journal_paper_doi               10.1021/cg300719z
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         C11H10ClN3O8Sm
_chemical_formula_sum            'C11 H10 Cl N3 O8 Sm'
_chemical_formula_weight         498.02
_chemical_melting_point          ?
_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                 125.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.229(6)
_cell_length_b                   7.0072(14)
_cell_length_c                   16.661(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2694.0(14)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12537
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.612
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.7609
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.896
_refine_diff_density_min         -3.103
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0563
_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)+(0.0714P)²+133.9690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                2925
_reflns_number_total             3061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300719z_si_004.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2693.9(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506558
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
C11 C 0.7812(3) 1.2603(10) 0.0141(5) 0.0098(14) Uani 1 1 d .
Cl1 Cl 0.79087(9) 0.6125(4) 0.13799(17) 0.0100(5) Uani 0.75 1 d PU
Cl1' Cl 0.8048(4) 0.5329(13) 0.1645(6) 0.0153(14) Uani 0.25 1 d PU
C10 C 0.6912(3) 0.7324(12) 0.1875(5) 0.0119(14) Uani 1 1 d .
O3 O 0.8092(3) 1.1540(10) 0.2451(4) 0.0225(13) Uani 1 1 d .
Sm1 Sm 0.789911(15) 0.88626(6) 0.13750(3) 0.01263(16) Uani 1 1 d .
O2 O 0.7115(3) 1.1091(9) 0.0299(5) 0.0235(13) Uani 1 1 d .
O4 O 0.7050(2) 0.7192(9) 0.0060(4) 0.0164(12) Uani 1 1 d .
N2 N 0.9155(2) 0.7558(9) -0.0860(4) 0.0090(12) Uani 1 1 d .
H2 H 0.9177 0.7564 -0.1353 0.080 Uiso 1 1 calc .
O1 O 0.8770(2) 0.7904(11) 0.1410(4) 0.0227(14) Uani 1 1 d .
C4 C 1.0217(3) 0.7551(10) 0.0424(5) 0.0090(13) Uani 1 1 d .
C8 C 0.8836(3) 0.7569(10) 0.0075(5) 0.0073(13) Uani 1 1 d .
O5 O 0.7353(2) 0.7992(13) 0.1979(4) 0.0294(17) Uani 1 1 d .
C9 C 0.8501(3) 0.7732(11) 0.0495(5) 0.0112(14) Uani 1 1 d .
N1 N 0.9430(3) 0.7559(8) 0.0680(4) 0.0084(11) Uani 1 1 d U
C7 C 0.8658(3) 0.7561(10) -0.0900(5) 0.0085(13) Uani 1 1 d U
C6 C 0.9606(3) 0.7545(10) 0.0099(5) 0.0085(13) Uani 1 1 d .
C3 C 1.0366(3) 0.7349(14) -0.0232(6) 0.0182(17) Uani 1 1 d .
H3 H 1.0080 0.7200 -0.0899 0.080 Uiso 1 1 calc .
C5 C 1.0661(3) 0.7896(15) 0.1407(6) 0.0205(17) Uani 1 1 d .
H5 H 1.0562 0.8093 0.1845 0.080 Uiso 1 1 calc .
O6 O 0.8195(3) 1.1554(9) 0.0804(5) 0.0210(12) Uani 1 1 d .
N3 N 1.1222(3) 0.7958(12) 0.1752(5) 0.0205(15) Uani 1 1 d .
C2 C 1.0945(3) 0.7371(13) 0.0118(6) 0.0179(17) Uani 1 1 d .
H2A H 1.1055 0.7222 -0.0308 0.080 Uiso 1 1 calc .
C1 C 1.1358(3) 0.7619(13) 0.1114(6) 0.0173(16) Uani 1 1 d .
H1 H 1.1747 0.7548 0.1352 0.080 Uiso 1 1 calc .
O1W O 0.0882(3) 0.3449(13) 0.2557(5) 0.0395(18) Uani 1 1 d .
O2W O 0.0000 0.5389(15) 0.2500 0.029(2) Uiso 1 2 d S
O3W O 0.0000 0.021(3) 0.2500 0.091(6) Uiso 1 2 d S
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'
Sm Sm -0.1638 3.4418 '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'
Cl Cl 0.1484 0.1585 '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
O6 C11 O2 126.4(7) . 7_675
O6 C11 C11 118.0(8) . 7_675
O2 C11 C11 115.5(8) 7_675 7_675
Cl1' Cl1 Sm1 145.7(7) . .
Cl1 Cl1' Sm1 25.5(5) . .
O5 C10 O3 124.3(7) . 4_645
O5 C10 C7 119.8(7) . 7_665
O3 C10 C7 115.9(7) 4_645 7_665
C10 O3 Sm1 152.0(6) 4_655 .
Cl1 Sm1 O5 75.5(2) . .
Cl1 Sm1 O4 61.61(16) . .
O5 Sm1 O4 73.2(2) . .
Cl1 Sm1 O3 140.57(17) . .
O5 Sm1 O3 79.0(3) . .
O4 Sm1 O3 136.5(2) . .
Cl1 Sm1 O2 130.25(17) . .
O5 Sm1 O2 86.6(2) . .
O4 Sm1 O2 68.9(2) . .
O3 Sm1 O2 76.8(2) . .
Cl1 Sm1 O6 139.44(16) . .
O5 Sm1 O6 144.5(3) . .
O4 Sm1 O6 113.5(2) . .
O3 Sm1 O6 73.3(2) . .
O2 Sm1 O6 66.0(2) . .
Cl1 Sm1 Cl1' 8.78(19) . .
O5 Sm1 Cl1' 75.6(3) . .
O4 Sm1 Cl1' 70.2(2) . .
O3 Sm1 Cl1' 133.4(2) . .
O2 Sm1 Cl1' 138.5(2) . .
O6 Sm1 Cl1' 139.9(2) . .
Cl1 Sm1 O1 73.84(18) . .
O5 Sm1 O1 142.4(2) . .
O4 Sm1 O1 109.6(2) . .
O3 Sm1 O1 112.8(2) . .
O2 Sm1 O1 130.3(2) . .
O6 Sm1 O1 70.7(2) . .
Cl1' Sm1 O1 70.8(2) . .
Cl1 Sm1 O4 73.13(16) . 7_665
O5 Sm1 O4 136.0(2) . 7_665
O4 Sm1 O4 65.0(2) . 7_665
O3 Sm1 O4 142.6(2) . 7_665
O2 Sm1 O4 90.7(2) . 7_665
O6 Sm1 O4 69.5(2) . 7_665
Cl1' Sm1 O4 77.9(2) . 7_665
O1 Sm1 O4 51.05(17) . 7_665
Cl1 Sm1 N3 76.13(19) . 2_755
O5 Sm1 N3 80.7(2) . 2_755
O4 Sm1 N3 134.4(2) . 2_755
O3 Sm1 N3 70.4(2) . 2_755
O2 Sm1 N3 146.5(2) . 2_755
O6 Sm1 N3 109.5(2) . 2_755
Cl1' Sm1 N3 67.4(3) . 2_755
O1 Sm1 N3 71.19(19) . 2_755
O4 Sm1 N3 119.7(2) 7_665 2_755
C11 O2 Sm1 120.5(5) 7_675 .
C9 O4 Sm1 142.6(5) 7_665 .
C9 O4 Sm1 92.1(4) 7_665 7_665
Sm1 O4 Sm1 115.0(2) . 7_665
C6 N2 C7 107.6(6) . .
C6 N2 H2 126.2 . .
C7 N2 H2 126.2 . .
C9 O1 Sm1 95.7(4) . .
C3 C4 C5 117.9(7) . .
C3 C4 C6 122.0(6) . .
C5 C4 C6 120.0(6) . .
N1 C8 C7 108.9(6) . .
N1 C8 C9 120.1(6) . .
C7 C8 C9 130.9(6) . .
C10 O5 Sm1 152.3(5) . .
O1 C9 O4 120.4(7) . 7_665
O1 C9 C8 118.7(6) . .
O4 C9 C8 120.7(6) 7_665 .
C6 N1 C8 106.2(6) . .
N2 C7 C8 105.7(6) . .
N2 C7 C10 119.2(6) . 7_665
C8 C7 C10 134.9(6) . 7_665
N1 C6 N2 111.6(6) . .
N1 C6 C4 125.7(6) . .
N2 C6 C4 122.7(6) . .
C4 C3 C2 119.2(7) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
N3 C5 C4 123.4(7) . .
N3 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C11 O6 Sm1 118.6(5) . .
C5 N3 C1 117.4(7) . .
C5 N3 Sm1 124.9(5) . 2_755
C1 N3 Sm1 117.6(5) . 2_755
C1 C2 C3 118.7(7) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
N3 C1 C2 123.1(7) . .
N3 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O6 1.247(10) .
C11 O2 1.261(10) 7_675
C11 C11 1.545(14) 7_675
Cl1 Cl1' 0.679(8) .
Cl1 Sm1 1.918(3) .
Cl1' Sm1 2.509(9) .
C10 O5 1.244(10) .
C10 O3 1.258(10) 4_645
C10 C7 1.491(10) 7_665
O3 C10 1.258(10) 4_655
O3 Sm1 2.430(6) .
Sm1 O5 2.356(6) .
Sm1 O4 2.421(6) .
Sm1 O2 2.446(6) .
Sm1 O6 2.465(6) .
Sm1 O1 2.517(6) .
Sm1 O4 2.584(5) 7_665
Sm1 N3 2.715(7) 2_755
O2 C11 1.261(10) 7_675
O4 C9 1.275(9) 7_665
O4 Sm1 2.584(5) 7_665
N2 C6 1.353(9) .
N2 C7 1.364(9) .
N2 H2 0.8600 .
O1 C9 1.259(9) .
C4 C3 1.384(10) .
C4 C5 1.396(10) .
C4 C6 1.480(9) .
C8 N1 1.371(9) .
C8 C7 1.397(10) .
C8 C9 1.468(9) .
C9 O4 1.275(9) 7_665
N1 C6 1.319(9) .
C7 C10 1.491(10) 7_665
C3 C2 1.385(10) .
C3 H3 0.9300 .
C5 N3 1.338(10) .
C5 H5 0.9300 .
N3 C1 1.342(10) .
N3 Sm1 2.715(7) 2_755
C2 C1 1.383(11) .
C2 H2A 0.9300 .
C1 H1 0.9300 .
