#------------------------------------------------------------------------------
#$Date: 2016-01-15 06:05:03 +0200 (Fri, 15 Jan 2016) $
#$Revision: 174472 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/84/7118459.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_7118459
loop_
_publ_author_name
'Fang, Wei-Hui'
'Zhang, Lei'
'Zhang, Jian'
'Yang, Guo-Yu'
_publ_section_title
;
 Halogen dependent symmetry change in two series of wheel cluster organic
 frameworks built from La18 tertiary building units.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1455
_journal_page_last               1457
_journal_paper_doi               10.1039/c5cc08702c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C150 H101 Br3 Cu4 La6 N12 O39'
_chemical_formula_weight         4022.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.0109(3)
_cell_length_b                   13.0109(3)
_cell_length_c                   51.3152(11)
_cell_measurement_reflns_used    5969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5780
_cell_measurement_theta_min      3.8960
_cell_volume                     7523.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15938
_diffrn_reflns_theta_full        68.50
_diffrn_reflns_theta_max         68.50
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    15.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         11.105
_refine_diff_density_min         -5.616
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1349P)²+393.1186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2553
_refine_ls_wR_factor_ref         0.2622
_reflns_number_gt                4060
_reflns_number_total             4512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc08702c2.cif
_cod_data_source_block           FJ-26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               7118459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
La La 0.46556(6) 0.17980(6) 0.235657(12) 0.0106(3) Uani 1 1 d .
Cu1 Cu 0.6667 0.3333 0.01725(9) 0.0608(16) Uani 1 3 d S
Cu2 Cu 0.0000 0.0000 0.44702(7) 0.0357(10) Uani 1 3 d S
Br1 Br 0.6667 0.3333 -0.03225(4) 0.0235(5) Uani 1 3 d SU
Br2 Br 0.0000 0.0000 0.5000 0.0076(6) Uiso 1 6 d S
C1 C 0.6472(14) 0.1393(14) 0.1868(3) 0.025(3) Uani 1 1 d .
C2 C 0.562(2) 0.1292(17) 0.1160(3) 0.040(4) Uani 1 1 d .
H2A H 0.5196 0.1543 0.1058 0.047 Uiso 1 1 calc R
C3 C 0.5639(16) 0.1418(15) 0.1428(3) 0.032(4) Uani 1 1 d .
H3A H 0.5224 0.1748 0.1506 0.038 Uiso 1 1 calc R
C4 C 0.6278(13) 0.1053(14) 0.1580(3) 0.021(3) Uani 1 1 d .
C5 C 0.6846(16) 0.0511(17) 0.1466(3) 0.034(4) Uani 1 1 d .
H5A H 0.7250 0.0239 0.1568 0.041 Uiso 1 1 calc R
C6 C 0.6812(17) 0.0374(16) 0.1197(3) 0.034(4) Uani 1 1 d .
H6A H 0.7183 -0.0002 0.1120 0.040 Uiso 1 1 calc R
C7 C 0.6226(16) 0.0794(15) 0.1042(3) 0.033(4) Uani 1 1 d .
C8 C 0.624(3) 0.156(2) 0.0602(4) 0.070(8) Uani 1 1 d .
H8A H 0.6032 0.2050 0.0689 0.084 Uiso 1 1 calc R
C9 C 0.6319(19) 0.077(2) 0.0750(3) 0.045(5) Uani 1 1 d .
C10 C 0.643(4) -0.004(3) 0.0612(4) 0.097(13) Uani 1 1 d .
H10A H 0.6487 -0.0638 0.0700 0.116 Uiso 1 1 calc R
C11 C 0.647(3) -0.002(3) 0.0344(5) 0.075(7) Uani 1 1 d U
H11A H 0.6470 -0.0631 0.0248 0.090 Uiso 1 1 calc R
C12 C 0.652(4) 0.096(3) 0.0224(4) 0.105(14) Uani 1 1 d .
H12A H 0.6625 0.1030 0.0045 0.126 Uiso 1 1 calc R
C13 C 0.4143(12) 0.1148(12) 0.2933(2) 0.015(3) Uani 1 1 d U
C14 C 0.4407(18) 0.1637(19) 0.3655(3) 0.045(5) Uani 1 1 d .
H14A H 0.4964 0.2160 0.3773 0.054 Uiso 1 1 calc R
C15 C 0.4690(15) 0.1775(17) 0.3393(3) 0.037(4) Uani 1 1 d .
H15A H 0.5427 0.2378 0.3337 0.045 Uiso 1 1 calc R
C16 C 0.3866(15) 0.1007(14) 0.3215(3) 0.024(3) Uani 1 1 d .
C17 C 0.2781(16) 0.0091(15) 0.3303(3) 0.033(4) Uani 1 1 d .
H17A H 0.2230 -0.0456 0.3187 0.040 Uiso 1 1 calc R
C18 C 0.2539(16) 0.0010(16) 0.3567(3) 0.036(4) Uani 1 1 d .
H18A H 0.1802 -0.0580 0.3626 0.043 Uiso 1 1 calc R
C19 C 0.3352(15) 0.0774(15) 0.3745(3) 0.028(3) Uani 1 1 d .
C20 C 0.239(2) 0.023(2) 0.4537(3) 0.049(5) Uani 1 1 d .
H20A H 0.2180 0.0076 0.4712 0.058 Uiso 1 1 calc R
C21 C 0.353(2) 0.053(2) 0.4470(3) 0.055(6) Uani 1 1 d .
H21A H 0.4063 0.0596 0.4597 0.066 Uiso 1 1 calc R
C22 C 0.388(2) 0.075(2) 0.4211(4) 0.047(5) Uani 1 1 d .
H22A H 0.4660 0.0995 0.4163 0.056 Uiso 1 1 calc R
C23 C 0.3042(18) 0.0602(16) 0.4026(3) 0.036(4) Uani 1 1 d .
C24 C 0.1931(16) 0.0317(16) 0.4111(3) 0.033(4) Uani 1 1 d .
H24A H 0.1378 0.0238 0.3986 0.040 Uiso 1 1 calc R
C25 C 0.3959(14) 0.3959(14) 0.2500 0.014(4) Uani 1 2 d SU
C26 C 0.2757(14) 0.2757(14) 0.2500 0.015(4) Uani 1 2 d SU
N1 N 0.642(2) 0.1768(19) 0.0347(3) 0.065(6) Uani 1 1 d .
N2 N 0.1573(14) 0.0139(15) 0.4366(2) 0.036(3) Uani 1 1 d .
O1 O 0.5773(11) 0.1662(11) 0.1972(2) 0.034(3) Uani 1 1 d .
O1W O 0.0000 0.0000 0.3536(13) 0.072(17) Uiso 0.50 3 d SP
O2 O 0.7333(9) 0.1412(10) 0.19792(19) 0.025(2) Uani 1 1 d .
O3 O 0.4956(10) 0.2123(9) 0.28512(19) 0.026(2) Uani 1 1 d .
O4 O 0.3560(10) 0.0278(9) 0.27722(18) 0.023(2) Uani 1 1 d .
O5 O 0.2805(9) 0.1806(8) 0.2485(2) 0.025(2) Uani 1 1 d .
O6 O 0.4891(8) 0.3901(9) 0.24834(19) 0.019(2) Uani 1 1 d .
O7 O 0.6667 0.3333 0.2459(3) 0.016(3) Uani 1 3 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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O7 La O4 148.3(3) . 5
O7 La O5 125.7(3) . .
O4 La O5 84.5(4) 5 .
O7 La O1 78.7(4) . .
O4 La O1 80.8(4) 5 .
O5 La O1 143.1(4) . .
O7 La O2 103.6(4) . 3_665
O4 La O2 94.0(3) 5 3_665
O5 La O2 72.5(4) . 3_665
O1 La O2 75.0(4) . 3_665
O7 La O3 68.8(4) . .
O4 La O3 114.3(3) 5 .
O5 La O3 78.9(4) . .
O1 La O3 137.9(4) . .
O2 La O3 137.3(4) 3_665 .
O7 La O6 65.6(2) . 2_655
O4 La O6 84.3(3) 5 2_655
O5 La O6 144.2(3) . 2_655
O1 La O6 67.4(3) . 2_655
O2 La O6 142.2(3) 3_665 2_655
O3 La O6 75.1(3) . 2_655
O7 La O6 65.2(2) . .
O4 La O6 146.5(3) 5 .
O5 La O6 63.3(3) . .
O1 La O6 119.3(3) . .
O2 La O6 68.8(3) 3_665 .
O3 La O6 70.2(3) . .
O6 La O6 127.1(4) 2_655 .
O7 La O4 112.3(4) . .
O4 La O4 66.0(4) 5 .
O5 La O4 69.4(3) . .
O1 La O4 131.7(3) . .
O2 La O4 138.1(3) 3_665 .
O3 La O4 48.6(3) . .
O6 La O4 75.0(3) 2_655 .
O6 La O4 107.3(3) . .
O7 La C13 90.9(4) . .
O4 La C13 91.0(3) 5 .
O5 La C13 70.7(4) . .
O1 La C13 142.7(4) . .
O2 La C13 142.1(4) 3_665 .
O3 La C13 23.7(3) . .
O6 La C13 75.7(3) 2_655 .
O6 La C13 86.9(3) . .
O4 La C13 25.1(3) . .
O7 La La 32.27(13) . 2_655
O4 La La 116.4(3) 5 2_655
O5 La La 157.2(2) . 2_655
O1 La La 55.2(3) . 2_655
O2 La La 112.6(3) 3_665 2_655
O3 La La 83.8(2) . 2_655
O6 La La 39.9(2) 2_655 2_655
O6 La La 97.0(2) . 2_655
O4 La La 109.3(2) . 2_655
C13 La La 98.4(2) . 2_655
O7 La La 32.27(13) . 3_665
O4 La La 164.3(2) 5 3_665
O5 La La 102.4(2) . 3_665
O1 La La 85.4(3) . 3_665
O2 La La 75.0(2) 3_665 3_665
O3 La La 81.1(2) . 3_665
O6 La La 97.4(2) 2_655 3_665
O6 La La 39.4(2) . 3_665
O4 La La 129.6(2) . 3_665
C13 La La 104.6(3) . 3_665
La La La 60.0 2_655 3_665
N1 Cu1 N1 103.1(6) 2_655 .
N1 Cu1 N1 103.1(6) 2_655 3_665
N1 Cu1 N1 103.1(6) . 3_665
N1 Cu1 Br1 115.3(5) 2_655 .
N1 Cu1 Br1 115.3(5) . .
N1 Cu1 Br1 115.3(5) 3_665 .
N2 Cu2 N2 113.3(3) 3 .
N2 Cu2 N2 113.3(3) 3 2
N2 Cu2 N2 113.3(3) . 2
N2 Cu2 Br2 105.3(4) 3 .
N2 Cu2 Br2 105.3(4) . .
N2 Cu2 Br2 105.3(4) 2 .
Cu2 Br2 Cu2 180.000(1) 7_556 .
O2 C1 O1 124.9(13) . .
O2 C1 C4 117.9(13) . .
O1 C1 C4 117.2(14) . .
C3 C2 C7 120.6(17) . .
C2 C3 C4 119.8(16) . .
C5 C4 C3 120.1(13) . .
C5 C4 C1 120.3(14) . .
C3 C4 C1 119.1(13) . .
C4 C5 C6 119.7(16) . .
C7 C6 C5 120.4(16) . .
C2 C7 C6 119.3(14) . .
C2 C7 C9 120.8(17) . .
C6 C7 C9 119.9(17) . .
C9 C8 N1 131(2) . .
C8 C9 C10 112.9(18) . .
C8 C9 C7 122(2) . .
C10 C9 C7 125(2) . .
C9 C10 C11 122(2) . .
C10 C11 C12 116(2) . .
N1 C12 C11 124(2) . .
O3 C13 O4 120.2(11) . .
O3 C13 C16 118.9(12) . .
O4 C13 C16 120.9(12) . .
O3 C13 La 55.8(7) . .
O4 C13 La 65.0(7) . .
C16 C13 La 170.4(10) . .
C19 C14 C15 122.4(16) . .
C14 C15 C16 119.3(16) . .
C15 C16 C17 119.4(14) . .
C15 C16 C13 120.2(14) . .
C17 C16 C13 120.3(14) . .
C18 C17 C16 118.7(15) . .
C19 C18 C17 122.2(16) . .
C14 C19 C18 118.0(14) . .
C14 C19 C23 123.1(16) . .
C18 C19 C23 118.9(16) . .
N2 C20 C21 123.7(16) . .
C20 C21 C22 120.1(18) . .
C23 C22 C21 117.9(19) . .
C24 C23 C22 118.1(15) . .
C24 C23 C19 121.4(16) . .
C22 C23 C19 120.5(17) . .
N2 C24 C23 125.1(16) . .
O6 C25 O6 126.1(18) . 4
O6 C25 C26 116.9(9) . .
O6 C25 C26 116.9(9) 4 .
O5 C26 O5 124.9(18) . 4
O5 C26 C25 117.5(9) . .
O5 C26 C25 117.5(9) 4 .
C12 N1 C8 113(2) . .
C12 N1 Cu1 123.8(15) . .
C8 N1 Cu1 123.0(17) . .
C20 N2 C24 115.0(16) . .
C20 N2 Cu2 123.7(12) . .
C24 N2 Cu2 120.6(12) . .
C1 O1 La 152.4(10) . .
C1 O2 La 115.3(9) . 2_655
C13 O3 La 100.5(8) . .
C13 O4 La 149.4(9) . 5
C13 O4 La 89.9(7) . .
La O4 La 110.6(3) 5 .
C26 O5 La 122.4(10) . .
C25 O6 La 137.1(10) . 3_665
C25 O6 La 117.2(10) . .
La O6 La 100.7(3) 3_665 .
La O7 La 115.5(3) 2_655 .
La O7 La 115.5(3) 2_655 3_665
La O7 La 115.5(3) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La O7 2.426(3) .
La O4 2.470(10) 5
La O5 2.501(10) .
La O1 2.510(10) .
La O2 2.538(9) 3_665
La O3 2.571(10) .
La O6 2.651(10) 2_655
La O6 2.676(10) .
La O4 2.770(9) .
La C13 3.056(12) .
La La 4.1025(12) 2_655
La La 4.1025(12) 3_665
Cu1 N1 2.10(2) 2_655
Cu1 N1 2.10(2) .
Cu1 N1 2.10(2) 3_665
Cu1 Br1 2.540(5) .
Cu2 N2 2.034(15) 3
Cu2 N2 2.034(15) .
Cu2 N2 2.034(15) 2
Cu2 Br2 2.719(4) .
Br2 Cu2 2.719(4) 7_556
C1 O2 1.246(19) .
C1 O1 1.247(19) .
C1 C4 1.526(18) .
C2 C3 1.38(2) .
C2 C7 1.39(3) .
C3 C4 1.39(2) .
C4 C5 1.38(2) .
C5 C6 1.39(2) .
C6 C7 1.39(3) .
C7 C9 1.508(19) .
C8 C9 1.31(3) .
C8 N1 1.33(3) .
C9 C10 1.35(3) .
C10 C11 1.38(3) .
C11 C12 1.39(4) .
C12 N1 1.29(3) .
C13 O3 1.249(17) .
C13 O4 1.295(17) .
C13 C16 1.480(19) .
C14 C19 1.35(3) .
C14 C15 1.38(2) .
C15 C16 1.38(2) .
C16 C17 1.39(2) .
C17 C18 1.38(2) .
C18 C19 1.37(2) .
C19 C23 1.48(2) .
C20 N2 1.35(2) .
C20 C21 1.37(3) .
C21 C22 1.39(3) .
C22 C23 1.38(3) .
C23 C24 1.37(3) .
C24 N2 1.36(2) .
C25 O6 1.256(13) .
C25 O6 1.256(13) 4
C25 C26 1.56(3) .
C26 O5 1.272(12) .
C26 O5 1.272(12) 4
O2 La 2.538(9) 2_655
O4 La 2.470(10) 5
O6 La 2.651(10) 3_665
O7 La 2.426(3) 2_655
O7 La 2.426(3) 3_665
