#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/35/4513529.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_4513529
loop_
_publ_author_name
'Xu, Zhong-Xuan'
'Xiao, Yu'
'Kang, Yao'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 Homochiral Cluster-Organic Frameworks Constructed from Enantiopure
 Lactate Derivatives
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4676
_journal_paper_doi               10.1021/acs.cgd.5b00958
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C24 H22 Cd1.5 N2 O7.5'
_chemical_formula_weight         627.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.9361(2)
_cell_length_b                   9.9361(2)
_cell_length_c                   42.3479(18)
_cell_measurement_reflns_used    3680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7840
_cell_measurement_theta_min      2.4150
_cell_volume                     3620.72(19)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            7240
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)(compiled Feb  1 2013,16:14:44)Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                3802
_reflns_number_total             4006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00958_si_002.cif
_cod_data_source_block           3-L
_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/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513524--4513531.cif.
;
_cod_original_cell_volume        3620.71(19)
_cod_original_sg_symbol_H-M      P3(1)21
_cod_original_formula_sum        'C24 H22 Cd1.50 N2 O7.50'
_cod_database_code               4513529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
Cd1 Cd 0.0000 0.21363(9) 0.1667 0.0254(3) Uani 1 2 d S
Cd2 Cd 0.17397(8) 0.31723(8) 0.094828(15) 0.0329(2) Uani 1 1 d .
C110 C -1.0450(13) -0.5499(11) 0.2194(2) 0.030(2) Uani 1 1 d .
C9 C -0.9847(13) -0.1460(11) 0.2137(2) 0.032(2) Uani 1 1 d .
C7 C -1.0462(12) -0.3007(11) 0.22170(18) 0.027(2) Uani 1 1 d .
H7A H -1.1370 -0.3518 0.2335 0.033 Uiso 1 1 calc R
C10 C -0.8425(11) -0.0684(11) 0.1971(2) 0.031(2) Uani 1 1 d .
H10A H -0.7996 0.0363 0.1921 0.037 Uiso 1 1 calc R
O4 O -0.9851(10) -0.6252(9) 0.20630(17) 0.046(2) Uani 1 1 d .
C6 C -0.9704(12) -0.3782(11) 0.2119(2) 0.029(2) Uani 1 1 d .
N2 N 1.2288(11) 1.0016(11) -0.0534(2) 0.044(2) Uani 1 1 d .
C5 C -0.8315(13) -0.3075(13) 0.1956(2) 0.038(2) Uani 1 1 d .
H5A H -0.7834 -0.3634 0.1897 0.045 Uiso 1 1 calc R
O7 O -1.0128(10) 0.0794(9) 0.21197(17) 0.0419(19) Uani 1 1 d .
C18 C 0.9369(18) 0.5795(18) 0.0271(4) 0.068(4) Uani 1 1 d .
H18A H 0.8907 0.5215 0.0079 0.081 Uiso 1 1 calc R
H18B H 0.9122 0.5060 0.0443 0.081 Uiso 1 1 calc R
O5 O -1.1513(10) -0.6053(9) 0.23857(18) 0.047(2) Uani 1 1 d .
C4 C -0.7647(12) -0.1490(13) 0.1880(2) 0.035(2) Uani 1 1 d .
C11 C -1.0675(13) -0.0606(11) 0.2241(2) 0.030(2) Uani 1 1 d .
C14 C 0.7035(14) 0.5944(16) 0.0443(3) 0.048(3) Uani 1 1 d .
C24 C 1.2222(15) 0.9411(17) 0.0023(2) 0.060(4) Uani 1 1 d .
H24A H 1.2411 0.9766 0.0230 0.072 Uiso 1 1 calc R
C20 C 1.1578(13) 0.7873(15) -0.0035(3) 0.049(3) Uani 1 1 d .
O3 O -0.6293(10) -0.0596(10) 0.1719(2) 0.064(3) Uani 1 1 d .
O6 O -1.1701(11) -0.1157(9) 0.2430(2) 0.053(2) Uani 1 1 d .
O1 O -0.2505(11) 0.0554(15) 0.1597(3) 0.097(4) Uani 1 1 d .
C17 C 0.8724(14) 0.6866(16) 0.0343(3) 0.059(3) Uani 1 1 d .
H17A H 0.9330 0.7580 0.0510 0.071 Uiso 1 1 calc R
H17B H 0.8814 0.7473 0.0156 0.071 Uiso 1 1 calc R
N1 N 0.3948(13) 0.4412(14) 0.0634(3) 0.060(3) Uani 1 1 d .
C23 C 1.2615(17) 1.0490(18) -0.0227(3) 0.066(4) Uani 1 1 d .
H23A H 1.3107 1.1545 -0.0180 0.079 Uiso 1 1 calc R
C22 C 1.1617(16) 0.8472(15) -0.0592(3) 0.054(3) Uani 1 1 d .
H22A H 1.1392 0.8115 -0.0799 0.065 Uiso 1 1 calc R
C21 C 1.1251(16) 0.7389(16) -0.0343(3) 0.059(3) Uani 1 1 d .
H21A H 1.0782 0.6335 -0.0390 0.071 Uiso 1 1 calc R
C1 C -0.3628(19) 0.0190(17) 0.1751(4) 0.075(5) Uani 1 1 d .
C2 C -0.522(2) -0.117(2) 0.1674(4) 0.084(5) Uiso 1 1 d .
H2A H -0.5483 -0.2078 0.1804 0.101 Uiso 1 1 calc R
C15 C 0.629(2) 0.6713(19) 0.0535(4) 0.075(5) Uani 1 1 d .
H15A H 0.6830 0.7794 0.0535 0.090 Uiso 1 1 calc R
C13 C 0.615(2) 0.4373(18) 0.0446(5) 0.097(7) Uani 1 1 d .
H13A H 0.6594 0.3784 0.0382 0.117 Uiso 1 1 calc R
C19 C 1.1155(16) 0.6796(15) 0.0232(3) 0.055(3) Uani 1 1 d .
H19A H 1.1602 0.7383 0.0424 0.066 Uiso 1 1 calc R
H19B H 1.1585 0.6120 0.0199 0.066 Uiso 1 1 calc R
O2 O -0.3563(19) 0.053(2) 0.2029(3) 0.122(5) Uiso 1 1 d .
C16 C 0.4744(17) 0.5910(17) 0.0629(4) 0.076(5) Uani 1 1 d .
H16A H 0.4268 0.6471 0.0690 0.091 Uiso 1 1 calc R
C12 C 0.4583(18) 0.360(2) 0.0543(6) 0.103(8) Uani 1 1 d .
H12A H 0.4004 0.2524 0.0542 0.123 Uiso 1 1 calc R
C3 C -0.528(4) -0.150(5) 0.1341(7) 0.201(16) Uiso 1 1 d .
H3A H -0.6292 -0.2357 0.1289 0.302 Uiso 1 1 calc R
H3B H -0.4504 -0.1767 0.1290 0.302 Uiso 1 1 calc R
H3C H -0.5101 -0.0603 0.1221 0.302 Uiso 1 1 calc R
O1W O -1.434(4) -0.401(5) 0.2457(7) 0.133(11) Uiso 0.50 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'
Cd Cd -0.8075 1.2024 '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 Cd1 O1 162.9(8) 6 .
O1 Cd1 O4 86.9(5) 6 1_665
O1 Cd1 O4 104.7(4) . 1_665
O1 Cd1 O4 104.7(4) 6 6_455
O1 Cd1 O4 86.9(5) . 6_455
O4 Cd1 O4 95.5(4) 1_665 6_455
O1 Cd1 O7 81.5(4) 6 1_655
O1 Cd1 O7 89.0(5) . 1_655
O4 Cd1 O7 76.0(3) 1_665 1_655
O4 Cd1 O7 169.4(3) 6_455 1_655
O1 Cd1 O7 89.0(5) 6 6_445
O1 Cd1 O7 81.5(4) . 6_445
O4 Cd1 O7 169.4(3) 1_665 6_445
O4 Cd1 O7 76.0(3) 6_455 6_445
O7 Cd1 O7 113.1(4) 1_655 6_445
O1 Cd1 Cd2 108.6(4) 6 6
O1 Cd1 Cd2 72.3(3) . 6
O4 Cd1 Cd2 48.0(2) 1_665 6
O4 Cd1 Cd2 127.2(2) 6_455 6
O7 Cd1 Cd2 42.21(19) 1_655 6
O7 Cd1 Cd2 142.6(2) 6_445 6
O1 Cd1 Cd2 72.3(3) 6 .
O1 Cd1 Cd2 108.6(4) . .
O4 Cd1 Cd2 127.2(2) 1_665 .
O4 Cd1 Cd2 48.0(2) 6_455 .
O7 Cd1 Cd2 142.6(2) 1_655 .
O7 Cd1 Cd2 42.21(19) 6_445 .
Cd2 Cd1 Cd2 174.42(4) 6 .
O2 Cd2 O7 95.6(5) 6 6_445
O2 Cd2 N2 174.1(5) 6 4_445
O7 Cd2 N2 88.7(3) 6_445 4_445
O2 Cd2 N1 78.9(5) 6 .
O7 Cd2 N1 144.3(4) 6_445 .
N2 Cd2 N1 95.3(4) 4_445 .
O2 Cd2 O5 93.3(5) 6 6_455
O7 Cd2 O5 125.1(3) 6_445 6_455
N2 Cd2 O5 87.5(3) 4_445 6_455
N1 Cd2 O5 90.5(4) . 6_455
O2 Cd2 O4 95.1(5) 6 6_455
O7 Cd2 O4 71.5(2) 6_445 6_455
N2 Cd2 O4 90.1(3) 4_445 6_455
N1 Cd2 O4 143.6(3) . 6_455
O5 Cd2 O4 53.8(2) 6_455 6_455
O2 Cd2 O6 93.5(5) 6 6_445
O7 Cd2 O6 53.4(2) 6_445 6_445
N2 Cd2 O6 85.8(3) 4_445 6_445
N1 Cd2 O6 91.5(4) . 6_445
O5 Cd2 O6 173.1(3) 6_455 6_445
O4 Cd2 O6 124.8(2) 6_455 6_445
O2 Cd2 Cd1 72.3(4) 6 .
O7 Cd2 Cd1 42.51(16) 6_445 .
N2 Cd2 Cd1 113.5(2) 4_445 .
N1 Cd2 Cd1 151.2(3) . .
O5 Cd2 Cd1 90.78(18) 6_455 .
O4 Cd2 Cd1 42.04(15) 6_455 .
O6 Cd2 Cd1 90.63(17) 6_445 .
O5 C110 O4 124.7(9) . .
O5 C110 C6 118.2(8) . .
O4 C110 C6 117.0(9) . .
C7 C9 C10 119.6(9) . .
C7 C9 C11 119.3(10) . .
C10 C9 C11 121.0(8) . .
C6 C7 C9 119.0(9) . .
C9 C10 C4 120.4(8) . .
C110 O4 Cd1 147.1(7) . 1_445
C110 O4 Cd2 87.0(6) . 6_445
Cd1 O4 Cd2 90.0(2) 1_445 6_445
C5 C6 C7 123.5(9) . .
C5 C6 C110 118.7(9) . .
C7 C6 C110 117.9(9) . .
C22 N2 C23 117.3(11) . .
C22 N2 Cd2 119.7(7) . 4_665
C23 N2 Cd2 122.3(9) . 4_665
C6 C5 C4 118.4(9) . .
C11 O7 Cd2 97.2(6) . 6_455
C11 O7 Cd1 144.0(7) . 1_455
Cd2 O7 Cd1 95.3(3) 6_455 1_455
C17 C18 C19 108.6(11) . .
C110 O5 Cd2 94.5(6) . 6_445
O3 C4 C5 127.0(10) . .
O3 C4 C10 113.9(9) . .
C5 C4 C10 119.1(9) . .
O6 C11 O7 123.5(9) . .
O6 C11 C9 121.2(8) . .
O7 C11 C9 115.2(9) . .
C13 C14 C15 115.2(12) . .
C13 C14 C17 125.6(11) . .
C15 C14 C17 119.2(13) . .
C20 C24 C23 121.2(11) . .
C24 C20 C21 117.5(11) . .
C24 C20 C19 119.2(11) . .
C21 C20 C19 123.1(13) . .
C4 O3 C2 119.4(12) . .
C11 O6 Cd2 85.9(5) . 6_455
C1 O1 Cd1 134.6(12) . .
C14 C17 C18 111.0(11) . .
C16 N1 C12 119.9(12) . .
C16 N1 Cd2 119.6(9) . .
C12 N1 Cd2 117.6(10) . .
N2 C23 C24 121.5(13) . .
N2 C22 C21 121.4(11) . .
C20 C21 C22 121.0(13) . .
O1 C1 O2 122.5(19) . .
O1 C1 C2 124.0(14) . .
O2 C1 C2 110.0(15) . .
C3 C2 O3 105(2) . .
C3 C2 C1 109(2) . .
O3 C2 C1 105.6(14) . .
C14 C15 C16 121.0(14) . .
C14 C13 C12 122.0(12) . .
C20 C19 C18 111.7(11) . .
C1 O2 Cd2 134.7(14) . 6
N1 C16 C15 122.0(13) . .
N1 C12 C13 119.8(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.200(9) 6
Cd1 O1 2.200(9) .
Cd1 O4 2.273(7) 1_665
Cd1 O4 2.273(7) 6_455
Cd1 O7 2.303(7) 1_655
Cd1 O7 2.303(7) 6_445
Cd1 Cd2 3.3946(6) 6
Cd1 Cd2 3.3946(6) .
Cd2 O2 2.177(15) 6
Cd2 O7 2.290(8) 6_445
Cd2 N2 2.296(9) 4_445
Cd2 N1 2.323(10) .
Cd2 O5 2.393(8) 6_455
Cd2 O4 2.522(8) 6_455
Cd2 O6 2.599(7) 6_445
C110 O5 1.222(13) .
C110 O4 1.291(13) .
C110 C6 1.516(13) .
C9 C7 1.383(14) .
C9 C10 1.412(15) .
C9 C11 1.512(13) .
C7 C6 1.383(13) .
C10 C4 1.416(14) .
O4 Cd1 2.273(7) 1_445
O4 Cd2 2.522(8) 6_445
C6 C5 1.380(15) .
N2 C22 1.355(15) .
N2 C23 1.369(14) .
N2 Cd2 2.296(9) 4_665
C5 C4 1.406(16) .
O7 C11 1.318(12) .
O7 Cd2 2.290(8) 6_455
O7 Cd1 2.303(7) 1_455
C18 C17 1.523(18) .
C18 C19 1.549(19) .
O5 Cd2 2.393(8) 6_445
C4 O3 1.367(13) .
C11 O6 1.193(12) .
C14 C13 1.35(2) .
C14 C15 1.357(19) .
C14 C17 1.516(16) .
C24 C20 1.351(19) .
C24 C23 1.414(19) .
C20 C21 1.375(19) .
C20 C19 1.466(16) .
O3 C2 1.45(2) .
O6 Cd2 2.599(7) 6_455
O1 C1 1.182(17) .
N1 C16 1.290(18) .
N1 C12 1.304(19) .
C22 C21 1.416(18) .
C1 O2 1.215(19) .
C1 C2 1.51(3) .
C2 C3 1.44(3) .
C15 C16 1.393(19) .
C13 C12 1.41(2) .
O2 Cd2 2.177(15) 6
