#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005854.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_7005854
loop_
_publ_author_name
'Sun, Yan-Qiong'
'Yang, Guo-Yu'
_publ_section_title
;
 Organic-inorganic hybrid materials constructed from inorganic
 lanthanide sulfate skeletons and organic 4,5-imidazoledicarboxylic
 acid.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3771
_journal_page_last               3781
_journal_paper_doi               10.1039/b706072f
_journal_year                    2007
_chemical_formula_sum            'C4 H5 Er N2 O7 S'
_chemical_formula_weight         392.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.7710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1469(3)
_cell_length_b                   6.447
_cell_length_c                   12.0387(2)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      1.92
_cell_volume                     823.87(3)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4196
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    10.462
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .5525
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0314
_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)+(0.0358P)²+8.7029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                1456
_reflns_number_total             1559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706072f.txt
_cod_data_source_block           173
_cod_original_cell_volume        823.88(3)
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_database_code               7005854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 0.15956(3) 0.14091(5) 0.60546(3) 0.00983(17) Uani 1 1 d . . .
S S -0.16234(17) 0.3204(3) 0.45559(17) 0.0142(4) Uani 1 1 d . . .
C1 C 0.5117(8) 0.2601(13) 0.5025(8) 0.0213(17) Uani 1 1 d . . .
H1A H 0.5474 0.2777 0.4426 0.026 Uiso 1 1 calc R . .
C2 C 0.4857(7) 0.2300(15) 0.6748(7) 0.0237(18) Uani 1 1 d . . .
H2A H 0.5037 0.2234 0.7554 0.028 Uiso 1 1 calc R . .
C3 C 0.3881(7) 0.2344(12) 0.4922(7) 0.0169(16) Uani 1 1 d . . .
C4 C 0.2728(7) 0.2243(12) 0.3912(7) 0.0144(15) Uani 1 1 d . . .
N1 N 0.5727(7) 0.2545(12) 0.6197(6) 0.0232(15) Uani 1 1 d . . .
H1B H 0.6527 0.2649 0.6523 0.028 Uiso 1 1 calc R . .
N2 N 0.3725(6) 0.2165(11) 0.6009(6) 0.0188(14) Uani 1 1 d . . .
O1 O 0.2785(5) 0.2788(9) 0.2928(4) 0.0169(11) Uani 1 1 d . . .
O2 O 0.1738(5) 0.1593(8) 0.4136(5) 0.0160(11) Uani 1 1 d . . .
O3 O -0.1341(5) 0.5063(9) 0.3974(5) 0.0203(12) Uani 1 1 d . . .
O4 O -0.2004(6) 0.3740(9) 0.5569(5) 0.0243(13) Uani 1 1 d . . .
O5 O -0.2594(5) 0.1899(9) 0.3711(5) 0.0197(12) Uani 1 1 d . . .
O6 O -0.0496(5) 0.1804(8) 0.4898(5) 0.0143(11) Uani 1 1 d . . .
O1W O 0.0428(5) 0.0286(10) 0.7233(5) 0.0272(14) Uani 1 1 d . . .
H11 H 0.0724 -0.0302 0.7878 0.080 Uiso 1 1 d R . .
H12 H -0.0196 -0.0358 0.6834 0.080 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'
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'
Er Er -0.2586 4.9576 '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
_geom_angle_publ_flag
O3 Er O1 79.8(2) 3_566 4_566 ?
O3 Er O1W 103.3(2) 3_566 . ?
O1 Er O1W 74.50(19) 4_566 . ?
O3 Er O6 77.68(19) 3_566 . ?
O1 Er O6 137.05(19) 4_566 . ?
O1W Er O6 75.8(2) . . ?
O3 Er O2 88.9(2) 3_566 . ?
O1 Er O2 139.10(19) 4_566 . ?
O1W Er O2 146.29(19) . . ?
O6 Er O2 76.40(18) . . ?
O3 Er O5 160.4(2) 3_566 3_556 ?
O1 Er O5 88.7(2) 4_566 3_556 ?
O1W Er O5 88.7(2) . 3_556 ?
O6 Er O5 120.87(18) . 3_556 ?
O2 Er O5 89.6(2) . 3_556 ?
O3 Er N2 85.3(2) 3_566 . ?
O1 Er N2 72.7(2) 4_566 . ?
O1W Er N2 144.0(2) . . ?
O6 Er N2 140.0(2) . . ?
O2 Er N2 67.2(2) . . ?
O5 Er N2 76.1(2) 3_556 . ?
O3 Er O6 140.77(19) 3_566 3_556 ?
O1 Er O6 133.75(19) 4_566 3_556 ?
O1W Er O6 74.5(2) . 3_556 ?
O6 Er O6 63.7(2) . 3_556 ?
O2 Er O6 76.31(18) . 3_556 ?
O5 Er O6 57.21(17) 3_556 3_556 ?
N2 Er O6 120.0(2) . 3_556 ?
O3 Er S 165.86(14) 3_566 3_556 ?
O1 Er S 114.10(15) 4_566 3_556 ?
O1W Er S 83.81(17) . 3_556 ?
O6 Er S 92.52(13) . 3_556 ?
O2 Er S 78.82(14) . 3_556 ?
O5 Er S 28.52(13) 3_556 3_556 ?
N2 Er S 96.16(18) . 3_556 ?
O6 Er S 29.05(12) 3_556 3_556 ?
O4 S O3 111.5(3) . . ?
O4 S O5 111.7(4) . . ?
O3 S O5 110.5(3) . . ?
O4 S O6 110.4(3) . . ?
O3 S O6 109.8(3) . . ?
O5 S O6 102.7(3) . . ?
O4 S Er 117.4(2) . 3_556 ?
O3 S Er 131.1(2) . 3_556 ?
O5 S Er 49.5(2) . 3_556 ?
O6 S Er 54.0(2) . 3_556 ?
C3 C1 N1 105.2(8) . . ?
C3 C1 H1A 127.4 . . ?
N1 C1 H1A 127.4 . . ?
N2 C2 N1 111.4(7) . . ?
N2 C2 H2A 124.3 . . ?
N1 C2 H2A 124.3 . . ?
C1 C3 N2 110.1(7) . . ?
C1 C3 C4 133.2(8) . . ?
N2 C3 C4 116.6(7) . . ?
O1 C4 O2 125.7(7) . . ?
O1 C4 C3 118.9(7) . . ?
O2 C4 C3 115.4(7) . . ?
C2 N1 C1 107.9(7) . . ?
C2 N1 H1B 126.1 . . ?
C1 N1 H1B 126.1 . . ?
C2 N2 C3 105.4(7) . . ?
C2 N2 Er 137.9(6) . . ?
C3 N2 Er 116.4(5) . . ?
C4 O1 Er 143.9(5) . 4_565 ?
C4 O2 Er 122.6(5) . . ?
S O3 Er 140.6(4) . 3_566 ?
S O5 Er 102.0(3) . 3_556 ?
S O6 Er 146.1(3) . . ?
S O6 Er 96.9(2) . 3_556 ?
Er O6 Er 116.3(2) . 3_556 ?
Er O1W H11 125.1 . . ?
Er O1W H12 109.4 . . ?
H11 O1W H12 109.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er O3 2.291(6) 3_566 ?
Er O1 2.300(5) 4_566 ?
Er O1W 2.315(6) . ?
Er O6 2.336(5) . ?
Er O2 2.366(5) . ?
Er O5 2.382(6) 3_556 ?
Er N2 2.440(7) . ?
Er O6 2.500(5) 3_556 ?
Er S 3.0659(19) 3_556 ?
S O4 1.450(6) . ?
S O3 1.470(6) . ?
S O5 1.497(6) . ?
S O6 1.499(5) . ?
S Er 3.0659(19) 3_556 ?
C1 C3 1.356(12) . ?
C1 N1 1.367(11) . ?
C1 H1A 0.9300 . ?
C2 N2 1.306(10) . ?
C2 N1 1.341(12) . ?
C2 H2A 0.9300 . ?
C3 N2 1.376(11) . ?
C3 C4 1.477(10) . ?
C4 O1 1.256(10) . ?
C4 O2 1.284(10) . ?
N1 H1B 0.8600 . ?
O1 Er 2.300(5) 4_565 ?
O3 Er 2.291(6) 3_566 ?
O5 Er 2.382(6) 3_556 ?
O6 Er 2.500(5) 3_556 ?
O1W H11 0.8363 . ?
O1W H12 0.8269 . ?
