#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179535 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/04/4500484.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_4500484
loop_
_publ_author_name
'Yotnoi, Bunlawee'
'Rujiwatra, Apinpus'
'Reddy, M. L. P.'
'Sarma, Debajit'
'Natarajan, Srinivasan'
_publ_section_title
;
 Lanthanide Sulfate Frameworks: Synthesis, Structure, and Optical
 Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1347
_journal_paper_doi               10.1021/cg101589d
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C5 H5 La N O9 S2'
_chemical_formula_sum            'C5 H5 La N O9 S2'
_chemical_formula_weight         426.13
_chemical_name_common            La-Sulfate
_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                90.821(2)
_cell_angle_beta                 96.912(2)
_cell_angle_gamma                100.159(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6238(2)
_cell_length_b                   7.3489(3)
_cell_length_c                   12.9709(5)
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.58
_cell_volume                     523.48(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7955
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    4.522
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0161
_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)+(0.0188P)²+0.7083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                1972
_reflns_number_total             2007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101589d_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        523.48(3)
_cod_database_code               4500484
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
La1 La 0.19072(2) 0.281354(18) 0.962920(11) 0.01013(7) Uani 1 1 d .
O1 O -0.4839(3) 0.1616(3) 1.07242(16) 0.0175(4) Uani 1 1 d .
O2 O 0.8140(4) 0.2569(3) 0.83959(16) 0.0196(4) Uani 1 1 d .
O3 O 0.5795(3) 0.4758(3) 0.90075(15) 0.0158(4) Uani 1 1 d .
O4 O 0.3755(4) 0.2149(3) 0.79886(15) 0.0188(4) Uani 1 1 d .
O5 O -0.1129(3) 0.3897(2) 1.07495(15) 0.0145(4) Uani 1 1 d .
O6 O -0.0879(3) 0.0740(2) 1.08008(15) 0.0148(4) Uani 1 1 d .
O7 O -0.2027(4) 0.2256(3) 1.22968(16) 0.0229(5) Uani 1 1 d .
O8 O 0.6377(4) 0.4547(3) 0.71781(17) 0.0277(5) Uani 1 1 d .
S1 S -0.22933(12) 0.21169(9) 1.11785(5) 0.01098(13) Uani 1 1 d .
S2 S 0.60684(12) 0.35161(9) 0.81103(5) 0.01247(14) Uani 1 1 d .
N1 N 0.4878(5) 0.2093(4) 0.3760(2) 0.0325(7) Uani 1 1 d .
H1 H 0.6085 0.2613 0.3456 0.039 Uiso 1 1 calc R
C1 C 0.4893(7) 0.2461(5) 0.4775(3) 0.0358(8) Uani 1 1 d .
H1A H 0.6192 0.3269 0.5139 0.043 Uiso 1 1 calc R
C2 C 0.2992(6) 0.1647(5) 0.5276(3) 0.0308(7) Uani 1 1 d .
H2 H 0.3005 0.1899 0.5982 0.037 Uiso 1 1 calc R
C3 C 0.1052(5) 0.0452(4) 0.4736(2) 0.0207(6) Uani 1 1 d .
C4 C 0.1115(6) 0.0103(5) 0.3677(2) 0.0281(7) Uani 1 1 d .
H4 H -0.0158 -0.0701 0.3294 0.034 Uiso 1 1 calc R
C5 C 0.3051(7) 0.0944(5) 0.3204(3) 0.0329(8) Uani 1 1 d .
H5 H 0.3094 0.0718 0.2499 0.039 Uiso 1 1 calc R
O100 O 1.0678(6) 0.4861(5) 0.6107(3) 0.0730(11) 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'
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'
La La -0.2871 2.4523 '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
O1 La1 O2 155.39(7) 1_655 1_455
O1 La1 O3 68.60(6) 1_655 2_667
O2 La1 O3 134.54(6) 1_455 2_667
O1 La1 O4 90.89(6) 1_655 .
O2 La1 O4 82.90(6) 1_455 .
O3 La1 O4 120.68(6) 2_667 .
O1 La1 O5 133.02(6) 1_655 2_567
O2 La1 O5 71.59(6) 1_455 2_567
O3 La1 O5 66.83(6) 2_667 2_567
O4 La1 O5 99.19(6) . 2_567
O1 La1 O5 111.14(6) 1_655 .
O2 La1 O5 76.85(6) 1_455 .
O3 La1 O5 70.39(6) 2_667 .
O4 La1 O5 157.97(6) . .
O5 La1 O5 66.32(7) 2_567 .
O1 La1 O6 76.86(6) 1_655 2_557
O2 La1 O6 78.59(6) 1_455 2_557
O3 La1 O6 143.01(6) 2_667 2_557
O4 La1 O6 71.40(6) . 2_557
O5 La1 O6 149.70(6) 2_567 2_557
O5 La1 O6 112.26(6) . 2_557
O1 La1 O3 78.92(6) 1_655 .
O2 La1 O3 115.18(7) 1_455 .
O3 La1 O3 67.27(7) 2_667 .
O4 La1 O3 54.09(6) . .
O5 La1 O3 70.95(6) 2_567 .
O5 La1 O3 128.52(6) . .
O6 La1 O3 119.14(6) 2_557 .
O1 La1 O6 82.35(6) 1_655 .
O2 La1 O6 84.71(7) 1_455 .
O3 La1 O6 99.61(6) 2_667 .
O4 La1 O6 133.35(6) . .
O5 La1 O6 118.94(6) 2_567 .
O5 La1 O6 53.59(6) . .
O6 La1 O6 62.09(7) 2_557 .
O3 La1 O6 160.11(6) . .
O1 La1 S2 81.14(5) 1_655 .
O2 La1 S2 102.17(5) 1_455 .
O3 La1 S2 93.82(4) 2_667 .
O4 La1 S2 26.88(4) . .
O5 La1 S2 87.64(4) 2_567 .
O5 La1 S2 153.08(4) . .
O6 La1 S2 93.57(4) 2_557 .
O3 La1 S2 27.59(4) . .
O6 La1 S2 153.21(4) . .
O1 La1 S1 98.72(5) 1_655 .
O2 La1 S1 78.07(5) 1_455 .
O3 La1 S1 85.87(4) 2_667 .
O4 La1 S1 153.42(5) . .
O5 La1 S1 92.25(4) 2_567 .
O5 La1 S1 26.75(4) . .
O6 La1 S1 86.67(4) 2_557 .
O3 La1 S1 152.12(4) . .
O6 La1 S1 26.93(4) . .
S2 La1 S1 179.691(16) . .
S1 O1 La1 142.33(11) . 1_455
S2 O2 La1 141.60(12) . 1_655
S2 O3 La1 144.28(11) . 2_667
S2 O3 La1 99.03(9) . .
La1 O3 La1 112.73(7) 2_667 .
S2 O4 La1 102.13(9) . .
S1 O5 La1 141.07(11) . 2_567
S1 O5 La1 102.37(9) . .
La1 O5 La1 113.68(7) 2_567 .
S1 O6 La1 133.70(11) . 2_557
S1 O6 La1 100.84(9) . .
La1 O6 La1 117.91(7) 2_557 .
O7 S1 O1 112.39(12) . .
O7 S1 O5 110.36(12) . .
O1 S1 O5 110.23(11) . .
O7 S1 O6 111.41(12) . .
O1 S1 O6 109.16(11) . .
O5 S1 O6 102.89(11) . .
O7 S1 La1 128.90(9) . .
O1 S1 La1 118.70(8) . .
O5 S1 La1 50.89(7) . .
O6 S1 La1 52.23(7) . .
O8 S2 O2 110.94(13) . .
O8 S2 O4 111.62(13) . .
O2 S2 O4 109.87(12) . .
O8 S2 O3 111.30(12) . .
O2 S2 O3 109.44(11) . .
O4 S2 O3 103.42(11) . .
O8 S2 La1 134.50(10) . .
O2 S2 La1 114.55(9) . .
O4 S2 La1 50.98(8) . .
O3 S2 La1 53.38(8) . .
C5 N1 C1 122.2(3) . .
N1 C1 C2 119.9(3) . .
C1 C2 C3 120.2(3) . .
C2 C3 C4 118.0(3) . .
C2 C3 C3 121.2(3) . 2_556
C4 C3 C3 120.8(4) . 2_556
C5 C4 C3 120.1(3) . .
N1 C5 C4 119.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.4735(19) 1_655
La1 O2 2.474(2) 1_455
La1 O3 2.5550(19) 2_667
La1 O4 2.5551(19) .
La1 O5 2.5754(18) 2_567
La1 O5 2.5894(18) .
La1 O6 2.6105(18) 2_557
La1 O3 2.6131(19) .
La1 O6 2.6235(18) .
La1 S2 3.2152(7) .
La1 S1 3.2598(6) .
O1 S1 1.462(2) .
O1 La1 2.4736(19) 1_455
O2 S2 1.472(2) .
O2 La1 2.474(2) 1_655
O3 S2 1.5075(19) .
O3 La1 2.5550(19) 2_667
O4 S2 1.487(2) .
O5 S1 1.5019(19) .
O5 La1 2.5754(18) 2_567
O6 S1 1.5032(18) .
O6 La1 2.6105(18) 2_557
O7 S1 1.440(2) .
O8 S2 1.448(2) .
N1 C5 1.337(5) .
N1 C1 1.338(5) .
C1 C2 1.370(5) .
C2 C3 1.384(5) .
C3 C4 1.399(4) .
C3 C3 1.497(6) 2_556
C4 C5 1.371(5) .
