#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:16:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180497 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/66/7216682.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_7216682
loop_
_publ_author_name
'Zhao, Tingting'
'Zhang, Lirong'
'Wang, Dongmei'
'Li, Guanghua'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Rational design and synthesis of a series of 3D lanthanide metal--organic
 frameworks with different structures driven by reaction conditions
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              10181
_journal_paper_doi               10.1039/C4CE00858H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 H4 La2 N6 O14 S3'
_chemical_formula_sum            'C12 H4 La2 N6 O14 S3'
_chemical_formula_weight         830.21
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   NONE
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0404(3)
_cell_length_b                   13.0015(6)
_cell_length_c                   13.7338(6)
_cell_measurement_reflns_used    4896
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.51
_cell_volume                     1234.53(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7808
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.744
_exptl_absorpt_correction_T_max  0.5018
_exptl_absorpt_correction_T_min  0.3857
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.360
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    NONE
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0279
_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)+(0.0559P)²+1.7742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4815
_reflns_number_total             4896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00858h2.cif
_cod_data_source_block           compound11
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216672--7216683.cif.

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_sg_symbol_H-M      p2(1)
_cod_database_code               7216682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.79235(5) 1.03844(3) -0.04226(2) 0.01053(9) Uani 1 1 d .
La2 La 0.58678(5) 0.96409(3) 0.44074(3) 0.01497(10) Uani 1 1 d .
S1 S 1.2581(3) 1.05736(16) 0.18774(13) 0.0245(4) Uani 1 1 d .
S2 S 0.6321(4) 1.29124(16) -0.20186(14) 0.0337(5) Uani 1 1 d .
S3 S 0.5953(2) 1.30682(14) 0.04923(14) 0.0207(4) Uani 1 1 d .
O1 O 0.6583(7) 0.9954(5) 0.1116(4) 0.0249(12) Uani 1 1 d .
O2 O 0.6411(8) 0.9933(6) 0.2695(4) 0.0352(16) Uani 1 1 d .
O3 O 0.9216(8) 0.9091(5) 0.4269(4) 0.0347(15) Uani 1 1 d .
O4 O 1.2423(8) 0.9124(5) 0.4607(4) 0.0296(13) Uani 1 1 d .
O5 O 0.7335(8) 0.9720(4) -0.2166(3) 0.0227(10) Uani 1 1 d .
O6 O 0.6730(10) 0.9794(5) -0.3803(4) 0.0391(16) Uani 1 1 d .
O7 O 0.4130(9) 1.1127(5) -0.5067(4) 0.0334(14) Uani 1 1 d .
O8 O 0.3825(8) 1.2829(4) -0.5059(4) 0.0268(12) Uani 1 1 d .
O9 O 0.4211(7) 1.0253(4) -0.0972(4) 0.0201(10) Uani 1 1 d .
O10 O 0.1143(7) 1.0590(4) -0.0912(5) 0.0273(13) Uani 1 1 d .
O11 O -0.0729(7) 1.2171(4) -0.0046(4) 0.0236(11) Uani 1 1 d .
O12 O 0.0004(7) 1.3825(4) -0.0076(5) 0.0254(12) Uani 1 1 d .
O13 O 0.8027(14) 1.1237(8) 0.4510(8) 0.077(3) Uani 1 1 d .
N1 N 1.0258(8) 1.0498(6) 0.1507(4) 0.0212(13) Uani 1 1 d .
N2 N 1.2690(8) 1.0100(5) 0.2987(4) 0.0214(13) Uani 1 1 d .
N3 N 0.6849(10) 1.1691(5) -0.1989(4) 0.0246(13) Uani 1 1 d .
N4 N 0.5365(10) 1.2979(5) -0.3166(5) 0.0246(13) Uani 1 1 d .
N5 N 0.5480(8) 1.1920(5) 0.0033(5) 0.0185(12) Uani 1 1 d .
N6 N 0.3716(8) 1.3401(5) 0.0440(4) 0.0168(12) Uani 1 1 d .
C1 C 0.9480(10) 1.0096(6) 0.2248(5) 0.0192(15) Uani 1 1 d .
C2 C 1.0906(9) 0.9861(6) 0.3110(5) 0.0181(14) Uani 1 1 d .
C3 C 0.7328(10) 0.9971(6) 0.2007(5) 0.0207(15) Uani 1 1 d .
C4 C 1.0790(10) 0.9311(6) 0.4076(5) 0.0194(14) Uani 1 1 d .
C5 C 0.6276(10) 1.1304(5) -0.2886(5) 0.0182(14) Uani 1 1 d .
C6 C 0.5407(11) 1.2051(6) -0.3582(5) 0.0217(15) Uani 1 1 d .
C7 C 0.6786(11) 1.0170(5) -0.2967(5) 0.0204(16) Uani 1 1 d .
C8 C 0.4413(10) 1.1987(6) -0.4658(5) 0.0207(14) Uani 1 1 d .
C9 C 0.3578(9) 1.1791(5) -0.0183(5) 0.0142(12) Uani 1 1 d .
C10 C 0.2558(9) 1.2650(5) 0.0075(5) 0.0148(12) Uani 1 1 d .
C11 C 0.2904(10) 1.0796(6) -0.0722(5) 0.0162(13) Uani 1 1 d .
C12 C 0.0434(8) 1.2879(5) -0.0032(5) 0.0137(13) Uani 1 1 d .
O1W O 0.832(2) 1.2511(15) 0.3470(11) 0.061(5) Uani 0.50 1 d P
O2W O 0.893(4) 0.747(2) 0.2493(19) 0.020(5) Uani 0.20 1 d PU
O3W O 0.617(4) 1.2603(18) 0.3075(13) 0.043(6) Uani 0.30 1 d P
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
O10 La1 O5 76.96(18) 1_655 .
O10 La1 O12 69.54(18) 1_655 2_645
O5 La1 O12 88.00(19) . 2_645
O10 La1 O11 68.39(17) 1_655 1_655
O5 La1 O11 120.06(18) . 1_655
O12 La1 O11 120.61(18) 2_645 1_655
O10 La1 O1 138.43(18) 1_655 .
O5 La1 O1 134.43(18) . .
O12 La1 O1 83.29(19) 2_645 .
O11 La1 O1 102.55(18) 1_655 .
O10 La1 O9 147.91(18) 1_655 .
O5 La1 O9 73.89(16) . .
O12 La1 O9 121.92(17) 2_645 .
O11 La1 O9 116.12(16) 1_655 .
O1 La1 O9 73.37(16) . .
O10 La1 N3 81.5(2) 1_655 .
O5 La1 N3 59.40(18) . .
O12 La1 N3 140.8(2) 2_645 .
O11 La1 N3 68.09(19) 1_655 .
O1 La1 N3 134.61(19) . .
O9 La1 N3 72.36(19) . .
O10 La1 N5 127.94(18) 1_655 .
O5 La1 N5 117.68(18) . .
O12 La1 N5 150.25(19) 2_645 .
O11 La1 N5 61.21(17) 1_655 .
O1 La1 N5 68.14(19) . .
O9 La1 N5 58.61(17) . .
N3 La1 N5 68.91(19) . .
O10 La1 N6 119.07(17) 1_655 2_645
O5 La1 N6 71.53(17) . 2_645
O12 La1 N6 58.78(17) 2_645 2_645
O11 La1 N6 168.23(17) 1_655 2_645
O1 La1 N6 65.75(18) . 2_645
O9 La1 N6 63.14(17) . 2_645
N3 La1 N6 120.59(19) . 2_645
N5 La1 N6 112.83(17) . 2_645
O10 La1 N1 81.45(18) 1_655 .
O5 La1 N1 150.46(19) . .
O12 La1 N1 65.5(2) 2_645 .
O11 La1 N1 68.5(2) 1_655 .
O1 La1 N1 58.38(16) . .
O9 La1 N1 130.50(16) . .
N3 La1 N1 136.5(2) . .
N5 La1 N1 91.50(19) . .
N6 La1 N1 102.64(19) 2_645 .
O6 La2 O7 71.50(19) 1_556 1_556
O6 La2 O2 153.3(2) 1_556 .
O7 La2 O2 109.3(2) 1_556 .
O6 La2 O3 92.4(2) 1_556 .
O7 La2 O3 140.5(2) 1_556 .
O2 La2 O3 69.90(19) . .
O6 La2 O8 74.2(2) 1_556 2_645
O7 La2 O8 130.1(2) 1_556 2_645
O2 La2 O8 117.5(2) . 2_645
O3 La2 O8 75.0(2) . 2_645
O6 La2 O13 81.1(3) 1_556 .
O7 La2 O13 70.8(3) 1_556 .
O2 La2 O13 74.5(3) . .
O3 La2 O13 71.2(3) . .
O8 La2 O13 136.8(3) 2_645 .
O6 La2 O4 88.5(2) 1_556 1_455
O7 La2 O4 69.2(2) 1_556 1_455
O2 La2 O4 117.14(18) . 1_455
O3 La2 O4 148.3(2) . 1_455
O8 La2 O4 74.80(19) 2_645 1_455
O13 La2 O4 139.9(3) . 1_455
O6 La2 N2 135.8(2) 1_556 1_455
O7 La2 N2 69.78(18) 1_556 1_455
O2 La2 N2 62.84(18) . 1_455
O3 La2 N2 131.40(18) . 1_455
O8 La2 N2 117.43(18) 2_645 1_455
O13 La2 N2 105.0(3) . 1_455
O4 La2 N2 58.33(17) 1_455 1_455
O6 La2 N4 132.3(2) 1_556 2_645
O7 La2 N4 132.2(2) 1_556 2_645
O2 La2 N4 68.0(2) . 2_645
O3 La2 N4 85.5(2) . 2_645
O8 La2 N4 59.16(17) 2_645 2_645
O13 La2 N4 140.8(3) . 2_645
O4 La2 N4 70.9(2) 1_455 2_645
N2 La2 N4 67.4(2) 1_455 2_645
N1 S1 N2 97.9(3) . .
N4 S2 N3 97.4(3) . .
N6 S3 N5 95.8(3) . .
C3 O1 La1 131.7(5) . .
C3 O2 La2 157.2(5) . .
C4 O3 La2 148.8(6) . .
C4 O4 La2 131.3(5) . 1_655
C7 O5 La1 130.6(5) . .
C7 O6 La2 158.0(5) . 1_554
C8 O7 La2 141.8(5) . 1_554
C8 O8 La2 131.3(5) . 2_655
C11 O9 La1 129.4(5) . .
C11 O10 La1 152.1(5) . 1_455
C12 O11 La1 156.2(5) . 1_455
C12 O12 La1 130.5(4) . 2_655
C1 N1 S1 108.4(5) . .
C1 N1 La1 115.9(4) . .
S1 N1 La1 131.8(3) . .
C2 N2 S1 109.0(5) . .
C2 N2 La2 121.4(5) . 1_655
S1 N2 La2 129.4(3) . 1_655
C5 N3 S2 108.7(5) . .
C5 N3 La1 119.2(5) . .
S2 N3 La1 130.8(3) . .
C6 N4 S2 109.5(5) . .
C6 N4 La2 117.9(5) . 2_655
S2 N4 La2 132.1(4) . 2_655
C9 N5 S3 109.0(5) . .
C9 N5 La1 120.0(4) . .
S3 N5 La1 130.8(3) . .
C10 N6 S3 110.3(5) . .
C10 N6 La1 117.0(4) . 2_655
S3 N6 La1 129.5(3) . 2_655
N1 C1 C2 112.6(6) . .
N1 C1 C3 114.4(6) . .
C2 C1 C3 133.0(6) . .
N2 C2 C1 112.0(6) . .
N2 C2 C4 115.2(6) . .
C1 C2 C4 132.5(6) . .
O1 C3 O2 124.6(7) . .
O1 C3 C1 116.3(6) . .
O2 C3 C1 119.0(6) . .
O3 C4 O4 126.5(7) . .
O3 C4 C2 119.9(6) . .
O4 C4 C2 113.6(6) . .
N3 C5 C6 112.6(7) . .
N3 C5 C7 113.6(6) . .
C6 C5 C7 133.6(6) . .
N4 C6 C5 111.8(6) . .
N4 C6 C8 115.0(6) . .
C5 C6 C8 133.0(7) . .
O5 C7 O6 125.7(6) . .
O5 C7 C5 115.5(6) . .
O6 C7 C5 118.7(6) . .
O7 C8 O8 124.7(7) . .
O7 C8 C6 119.6(7) . .
O8 C8 C6 115.6(7) . .
N5 C9 C10 112.6(6) . .
N5 C9 C11 115.1(6) . .
C10 C9 C11 132.0(6) . .
N6 C10 C9 112.2(6) . .
N6 C10 C12 115.1(6) . .
C9 C10 C12 132.6(6) . .
O10 C11 O9 124.9(7) . .
O10 C11 C9 119.4(6) . .
O9 C11 C9 115.7(6) . .
O11 C12 O12 125.0(6) . .
O11 C12 C10 120.0(6) . .
O12 C12 C10 114.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O10 2.497(5) 1_655
La1 O5 2.505(5) .
La1 O12 2.516(5) 2_645
La1 O11 2.525(5) 1_655
La1 O1 2.534(5) .
La1 O9 2.585(5) .
La1 N3 2.734(6) .
La1 N5 2.783(6) .
La1 N6 2.823(6) 2_645
La1 N1 2.847(6) .
La2 O6 2.426(5) 1_556
La2 O7 2.466(6) 1_556
La2 O2 2.483(5) .
La2 O3 2.505(6) .
La2 O8 2.515(6) 2_645
La2 O13 2.560(9) .
La2 O4 2.581(6) 1_455
La2 N2 2.742(6) 1_455
La2 N4 2.788(7) 2_645
S1 N1 1.621(6) .
S1 N2 1.632(6) .
S2 N4 1.594(6) .
S2 N3 1.630(7) .
S3 N6 1.622(6) .
S3 N5 1.631(6) .
O1 C3 1.237(8) .
O2 C3 1.242(9) .
O3 C4 1.221(9) .
O4 C4 1.263(9) .
O4 La2 2.581(6) 1_655
O5 C7 1.242(9) .
O6 C7 1.243(9) .
O6 La2 2.426(5) 1_554
O7 C8 1.251(9) .
O7 La2 2.466(6) 1_554
O8 C8 1.260(9) .
O8 La2 2.515(5) 2_655
O9 C11 1.258(9) .
O10 C11 1.247(8) .
O10 La1 2.497(5) 1_455
O11 C12 1.230(8) .
O11 La1 2.525(5) 1_455
O12 C12 1.266(9) .
O12 La1 2.516(5) 2_655
N1 C1 1.349(9) .
N2 C2 1.335(9) .
N2 La2 2.742(6) 1_655
N3 C5 1.321(9) .
N4 C6 1.338(10) .
N4 La2 2.788(7) 2_655
N5 C9 1.326(8) .
N6 C10 1.310(9) .
N6 La1 2.823(6) 2_655
C1 C2 1.433(9) .
C1 C3 1.498(10) .
C2 C4 1.523(9) .
C5 C6 1.417(9) .
C5 C7 1.526(10) .
C6 C8 1.513(10) .
C9 C10 1.408(9) .
C9 C11 1.522(10) .
C10 C12 1.504(8) .
O1W O3W 1.51(3) .
