#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:11:55 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225485.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_7225485
loop_
_publ_author_name
'Wang, Haijun'
'Cheng, Fujun'
'Zou, Changchang'
'Li, Qianqian'
'Hua, Yinying'
'Duan, Jingui'
'Jin, Wanqin'
_publ_section_title
;
 Design and synthesis of luminescent porous coordination polymers for
 chromaticity modulation, sensing of nitrobenzene and iodine encapsulation
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5639
_journal_paper_doi               10.1039/C6CE00960C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C15 H11 La O8'
_chemical_formula_weight         458.15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.635(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.799(18)
_cell_length_b                   13.263(10)
_cell_length_c                   14.971(11)
_cell_measurement_temperature    296(2)
_cell_volume                     4891(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15669
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.653
_exptl_absorpt_coefficient_mu    1.773
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.067
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0726P)²+11.3816P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3413
_reflns_number_total             4325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00960c2.cif
_cod_data_source_block           as
_cod_depositor_comments
'Adding full bibliography for 7225479--7225485.cif.'
_cod_database_code               7225485
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.843
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.2495(2) -0.0662(4) 0.9261(4) 0.0401(12) Uani 1 1 d . U
C2 C 0.2149(2) 0.0070(4) 0.8696(4) 0.0380(11) Uani 1 1 d . U
C3 C 0.2367(2) 0.0567(4) 0.7995(3) 0.0384(12) Uani 1 1 d . U
H3 H 0.2722 0.0436 0.7887 0.046 Uiso 1 1 calc R U
C4 C 0.2059(2) 0.1244(4) 0.7469(3) 0.0366(11) Uani 1 1 d . U
C5 C 0.1535(2) 0.1465(5) 0.7656(4) 0.0409(13) Uani 1 1 d . U
H5 H 0.1327 0.1929 0.7300 0.049 Uiso 1 1 calc R U
C6 C 0.1316(2) 0.1004(4) 0.8367(4) 0.0387(12) Uani 1 1 d . U
C7 C 0.1622(2) 0.0276(4) 0.8861(3) 0.0375(12) Uani 1 1 d . U
H7 H 0.1471 -0.0078 0.9308 0.045 Uiso 1 1 calc R U
C8 C 0.2274(2) 0.1738(5) 0.6665(4) 0.0444(12) Uani 1 1 d . U
C9 C 0.0774(2) 0.1312(5) 0.8604(4) 0.0420(12) Uani 1 1 d . U
C10 C 0.0616(3) 0.2322(5) 0.8544(5) 0.0570(16) Uani 1 1 d . U
H10 H 0.0841 0.2794 0.8317 0.068 Uiso 1 1 calc R U
C11 C 0.0127(3) 0.2631(5) 0.8819(5) 0.0538(15) Uani 1 1 d . U
H11 H 0.0023 0.3304 0.8763 0.065 Uiso 1 1 calc R U
C12 C -0.0207(2) 0.1939(4) 0.9177(4) 0.0439(13) Uani 1 1 d . U
C13 C -0.0063(2) 0.0941(5) 0.9214(4) 0.0505(14) Uani 1 1 d . U
H13 H -0.0293 0.0468 0.9428 0.061 Uiso 1 1 calc R U
C14 C 0.0428(2) 0.0632(5) 0.8934(4) 0.0472(14) Uani 1 1 d . U
H14 H 0.0523 -0.0047 0.8970 0.057 Uiso 1 1 calc R U
C15 C -0.0703(2) 0.2284(5) 0.9574(4) 0.0474(14) Uani 1 1 d . U
La1 La 0.32989(2) -0.20785(2) 1.03064(2) 0.03196(15) Uani 1 1 d . U
O1 O 0.3798(3) -0.0570(6) 1.1064(5) 0.113(2) Uani 1 1 d . U
H1B H 0.3911 -0.0194 1.0665 0.170 Uiso 1 1 d R U
H1C H 0.3580 -0.0239 1.1352 0.170 Uiso 1 1 d R U
O2 O 0.3751(3) -0.2766(5) 1.1788(4) 0.097(2) Uani 1 1 d . U
H2A H 0.3975 -0.3222 1.1680 0.145 Uiso 1 1 d R U
H2B H 0.3920 -0.2292 1.2083 0.145 Uiso 1 1 d R U
O3 O 0.29936(16) -0.0534(3) 0.9363(3) 0.0519(10) Uani 1 1 d . U
O4 O 0.22684(15) -0.1398(3) 0.9618(3) 0.0430(9) Uani 1 1 d . U
O5 O 0.27489(16) 0.1514(4) 0.6523(3) 0.0566(11) Uani 1 1 d . U
O6 O 0.19728(18) 0.2347(4) 0.6236(3) 0.0485(10) Uani 1 1 d . U
O7 O -0.08402(19) 0.3193(4) 0.9533(4) 0.0672(13) Uani 1 1 d . U
O8 O -0.09801(17) 0.1632(4) 0.9937(3) 0.0565(11) Uani 1 1 d . U
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'
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
O3 C1 O4 122.4(5) . .
O3 C1 C2 118.8(5) . .
O4 C1 C2 118.8(5) . .
O3 C1 La1 55.6(3) . .
O4 C1 La1 66.8(3) . .
C2 C1 La1 174.0(4) . .
C7 C2 C3 119.7(5) . .
C7 C2 C1 121.4(5) . .
C3 C2 C1 118.9(5) . .
C4 C3 C2 120.2(5) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 119.6(5) . .
C3 C4 C8 121.0(5) . .
C5 C4 C8 119.4(5) . .
C6 C5 C4 121.2(5) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C7 C6 C5 118.5(5) . .
C7 C6 C9 121.1(5) . .
C5 C6 C9 120.4(5) . .
C2 C7 C6 120.7(5) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
O6 C8 O5 126.3(5) . .
O6 C8 C4 116.6(5) . .
O5 C8 C4 117.0(5) . .
C14 C9 C10 118.0(5) . .
C14 C9 C6 121.7(5) . .
C10 C9 C6 120.2(5) . .
C11 C10 C9 120.9(6) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C12 C11 C10 120.1(6) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 119.4(5) . .
C13 C12 C15 120.1(5) . .
C11 C12 C15 120.4(5) . .
C12 C13 C14 120.3(6) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C9 C14 C13 121.2(6) . .
C9 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
O7 C15 O8 121.5(5) . .
O7 C15 C12 120.3(5) . .
O8 C15 C12 118.2(6) . .
O7 C15 La1 60.5(3) . 3_455
O8 C15 La1 61.0(3) . 3_455
C12 C15 La1 178.0(5) . 3_455
O6 La1 O4 72.13(14) 4_546 7_547
O6 La1 O5 131.48(15) 4_546 6_556
O4 La1 O5 81.40(14) 7_547 6_556
O6 La1 O2 139.3(2) 4_546 .
O4 La1 O2 82.11(19) 7_547 .
O5 La1 O2 72.3(2) 6_556 .
O6 La1 O1 136.9(2) 4_546 .
O4 La1 O1 150.53(18) 7_547 .
O5 La1 O1 73.74(19) 6_556 .
O2 La1 O1 75.5(2) . .
O6 La1 O3 72.35(16) 4_546 .
O4 La1 O3 123.18(14) 7_547 .
O5 La1 O3 90.62(16) 6_556 .
O2 La1 O3 147.67(19) . .
O1 La1 O3 73.4(2) . .
O6 La1 O7 76.77(17) 4_546 3_545
O4 La1 O7 129.95(15) 7_547 3_545
O5 La1 O7 146.54(17) 6_556 3_545
O2 La1 O7 97.9(2) . 3_545
O1 La1 O7 72.8(2) . 3_545
O3 La1 O7 81.21(15) . 3_545
O6 La1 O8 73.36(16) 4_546 3_545
O4 La1 O8 83.13(15) 7_547 3_545
O5 La1 O8 143.19(15) 6_556 3_545
O2 La1 O8 72.66(19) . 3_545
O1 La1 O8 107.6(2) . 3_545
O3 La1 O8 125.59(14) . 3_545
O7 La1 O8 50.46(15) 3_545 3_545
O6 La1 O4 67.20(13) 4_546 .
O4 La1 O4 77.26(14) 7_547 .
O5 La1 O4 67.73(13) 6_556 .
O2 La1 O4 137.08(18) . .
O1 La1 O4 106.7(2) . .
O3 La1 O4 48.41(12) . .
O7 La1 O4 124.13(15) 3_545 .
O8 La1 O4 139.66(15) 3_545 .
O6 La1 C15 73.22(17) 4_546 3_545
O4 La1 C15 106.85(16) 7_547 3_545
O5 La1 C15 154.90(17) 6_556 3_545
O2 La1 C15 85.2(2) . 3_545
O1 La1 C15 90.3(2) . 3_545
O3 La1 C15 103.47(16) . 3_545
O7 La1 C15 25.07(16) 3_545 3_545
O8 La1 C15 25.39(16) 3_545 3_545
O4 La1 C15 136.72(15) . 3_545
O6 La1 C1 67.32(16) 4_546 .
O4 La1 C1 100.72(15) 7_547 .
O5 La1 C1 79.08(15) 6_556 .
O2 La1 C1 150.49(18) . .
O1 La1 C1 90.0(2) . .
O3 La1 C1 23.62(14) . .
O7 La1 C1 102.18(16) 3_545 .
O8 La1 C1 136.80(14) 3_545 .
O4 La1 C1 24.80(13) . .
C15 La1 C1 121.02(16) 3_545 .
O6 La1 La1 63.44(10) 4_546 7_547
O4 La1 La1 41.42(9) 7_547 7_547
O5 La1 La1 69.71(10) 6_556 7_547
O2 La1 La1 114.47(18) . 7_547
O1 La1 La1 135.86(17) . 7_547
O3 La1 La1 83.01(10) . 7_547
O7 La1 La1 140.00(14) 3_545 7_547
O8 La1 La1 116.44(12) 3_545 7_547
O4 La1 La1 35.84(9) . 7_547
C15 La1 La1 131.90(14) 3_545 7_547
C1 La1 La1 59.74(12) . 7_547
La1 O1 H1B 109.2 . .
La1 O1 H1C 109.0 . .
H1B O1 H1C 109.5 . .
La1 O2 H2A 108.8 . .
La1 O2 H2B 109.3 . .
H2A O2 H2B 109.5 . .
C1 O3 La1 100.7(3) . .
C1 O4 La1 157.9(4) . 7_547
C1 O4 La1 88.4(3) . .
La1 O4 La1 102.74(14) 7_547 .
C8 O5 La1 130.6(4) . 6
C8 O6 La1 141.3(4) . 4_556
C15 O7 La1 94.4(4) . 3_455
C15 O8 La1 93.6(4) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.239(7) .
C1 O4 1.275(7) .
C1 C2 1.493(8) .
C1 La1 3.038(6) .
C2 C7 1.385(7) .
C2 C3 1.401(7) .
C3 C4 1.368(7) .
C3 H3 0.9300 .
C4 C5 1.393(7) .
C4 C8 1.520(7) .
C5 C6 1.391(7) .
C5 H5 0.9300 .
C6 C7 1.387(8) .
C6 C9 1.487(7) .
C7 H7 0.9300 .
C8 O6 1.229(8) .
C8 O5 1.255(7) .
C9 C14 1.375(8) .
C9 C10 1.396(9) .
C10 C11 1.386(8) .
C10 H10 0.9300 .
C11 C12 1.385(9) .
C11 H11 0.9300 .
C12 C13 1.371(8) .
C12 C15 1.499(8) .
C13 C14 1.394(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O7 1.251(8) .
C15 O8 1.265(8) .
C15 La1 2.943(6) 3_455
La1 O6 2.452(4) 4_546
La1 O4 2.472(4) 7_547
La1 O5 2.512(4) 6_556
La1 O2 2.536(6) .
La1 O1 2.549(6) .
La1 O3 2.552(4) .
La1 O7 2.569(5) 3_545
La1 O8 2.580(4) 3_545
La1 O4 2.793(4) .
La1 C15 2.943(6) 3_545
La1 La1 4.117(3) 7_547
O1 H1B 0.8501 .
O1 H1C 0.8499 .
O2 H2A 0.8500 .
O2 H2B 0.8500 .
O4 La1 2.472(4) 7_547
O5 La1 2.512(4) 6
O6 La1 2.452(4) 4_556
O7 La1 2.569(5) 3_455
O8 La1 2.580(4) 3_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O3 C1 C2 C7 -150.0(6) .
O4 C1 C2 C7 30.2(8) .
O3 C1 C2 C3 29.0(8) .
O4 C1 C2 C3 -150.8(5) .
C7 C2 C3 C4 -0.8(9) .
C1 C2 C3 C4 -179.8(5) .
C2 C3 C4 C5 2.4(9) .
C2 C3 C4 C8 -175.7(5) .
C3 C4 C5 C6 -0.4(9) .
C8 C4 C5 C6 177.8(5) .
C4 C5 C6 C7 -3.4(9) .
C4 C5 C6 C9 174.9(6) .
C3 C2 C7 C6 -3.1(9) .
C1 C2 C7 C6 175.9(5) .
C5 C6 C7 C2 5.1(9) .
C9 C6 C7 C2 -173.2(5) .
C3 C4 C8 O6 -179.1(6) .
C5 C4 C8 O6 2.8(9) .
C3 C4 C8 O5 -1.8(9) .
C5 C4 C8 O5 -179.9(6) .
C7 C6 C9 C14 -35.3(9) .
C5 C6 C9 C14 146.5(6) .
C7 C6 C9 C10 141.0(6) .
C5 C6 C9 C10 -37.3(9) .
C14 C9 C10 C11 0.7(10) .
C6 C9 C10 C11 -175.7(6) .
C9 C10 C11 C12 1.4(11) .
C10 C11 C12 C13 -3.3(11) .
C10 C11 C12 C15 172.9(7) .
C11 C12 C13 C14 3.0(10) .
C15 C12 C13 C14 -173.1(6) .
C10 C9 C14 C13 -1.0(9) .
C6 C9 C14 C13 175.3(6) .
C12 C13 C14 C9 -0.9(10) .
C13 C12 C15 O7 -179.1(7) .
C11 C12 C15 O7 4.7(10) .
C13 C12 C15 O8 -0.1(10) .
C11 C12 C15 O8 -176.3(6) .
O4 C1 O3 La1 2.4(6) .
C2 C1 O3 La1 -177.3(4) .
O3 C1 O4 La1 -123.4(8) 7_547
C2 C1 O4 La1 56.3(11) 7_547
La1 C1 O4 La1 -121.2(9) 7_547
O3 C1 O4 La1 -2.2(6) .
C2 C1 O4 La1 177.6(5) .
O6 C8 O5 La1 -3.7(11) 6
C4 C8 O5 La1 179.3(4) 6
O5 C8 O6 La1 39.9(12) 4_556
C4 C8 O6 La1 -143.1(5) 4_556
O8 C15 O7 La1 -1.0(7) 3_455
C12 C15 O7 La1 177.9(5) 3_455
O7 C15 O8 La1 1.0(7) 3_455
C12 C15 O8 La1 -177.9(5) 3_455
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.478 0.008 -0.002 2352 557 ' '
