#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/30/4513082.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_4513082
loop_
_publ_author_name
'Shimazu, Matthew S.'
'Zhao, Xiang'
'Huynh, Duc Minh'
'Bu, Xianhui'
_publ_section_title
;
 Charge-Complementary-Ligands Directed Assembly of a Lithium Dimer into a
 Three-Dimensional Porous Framework
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2550
_journal_paper_doi               10.1021/acs.cgd.5b00358
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C18 H24 Li2 N2 O6'
_chemical_formula_sum            'C18 H24 Li2 N2 O6'
_chemical_formula_weight         378.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.7820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1555(2)
_cell_length_b                   12.4238(3)
_cell_length_c                   11.7575(3)
_cell_measurement_temperature    174(2)
_cell_volume                     1044.72(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8058
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0546
_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)+(0.0891P)²+0.4270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                1508
_reflns_number_total             1848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00358_si_002.cif
_cod_data_source_block           CPM-42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4513082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.5313(2) 0.07955(10) 0.57876(11) 0.0437(4) Uani 1 1 d .
C3 C 0.5421(3) 0.15726(14) 0.65226(15) 0.0335(5) Uani 1 1 d .
N1 N 0.5675(3) 0.32677(14) 0.81497(15) 0.0489(5) Uani 1 1 d .
C4 C 0.4508(3) 0.15355(17) 0.75644(17) 0.0454(5) Uani 1 1 d .
H4A H 0.3790 0.0938 0.7742 0.054 Uiso 1 1 calc R
C2 C 0.6448(3) 0.25154(15) 0.63423(16) 0.0413(5) Uani 1 1 d .
H2A H 0.7070 0.2606 0.5666 0.050 Uiso 1 1 calc R
C1 C 0.6538(3) 0.33004(17) 0.71541(18) 0.0487(6) Uani 1 1 d .
H1A H 0.7254 0.3906 0.7005 0.058 Uiso 1 1 calc R
C5 C 0.4671(3) 0.23741(18) 0.83185(17) 0.0493(6) Uani 1 1 d .
H5A H 0.4040 0.2319 0.8996 0.059 Uiso 1 1 calc R
Li1 Li 0.6030(5) 0.0525(2) 0.4272(2) 0.0361(7) Uani 1 1 d .
O2 O 0.8733(2) 0.01156(12) 0.40659(13) 0.0510(5) Uani 1 1 d .
C6 C 1.0165(3) 0.08898(19) 0.4304(2) 0.0592(7) Uani 1 1 d .
H6A H 0.9740 0.1595 0.4056 0.071 Uiso 1 1 calc R
H6B H 1.1267 0.0708 0.3885 0.071 Uiso 1 1 calc R
C7 C 0.9345(4) -0.09212(18) 0.4454(2) 0.0599(7) Uani 1 1 d .
H7A H 1.0430 -0.1142 0.4037 0.072 Uiso 1 1 calc R
H7B H 0.8361 -0.1445 0.4310 0.072 Uiso 1 1 calc R
O3 O 0.0212(6) 0.1107(3) 0.9954(4) 0.1558(13) Uani 1 1 d .
C9 C -0.0650(7) 0.0537(4) 0.9049(4) 0.1215(15) Uani 1 1 d .
H9A H 0.0272 0.0356 0.8492 0.146 Uiso 1 1 calc R
H9B H -0.1599 0.0984 0.8679 0.146 Uiso 1 1 calc R
C8 C 0.1507(7) 0.0447(5) 1.0532(5) 0.1416(18) Uani 1 1 d .
H8A H 0.2062 0.0842 1.1169 0.170 Uiso 1 1 calc R
H8B H 0.2499 0.0259 1.0024 0.170 Uiso 1 1 calc R
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'
Li Li -0.0003 0.0001 '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'
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
C3 O1 Li1 138.14(15) . .
C3 O1 Li1 133.35(15) . 3_656
Li1 O1 Li1 87.94(14) . 3_656
O1 C3 C2 122.82(16) . .
O1 C3 C4 122.44(17) . .
C2 C3 C4 114.74(16) . .
C1 N1 C5 114.69(17) . .
C1 N1 Li1 119.92(17) . 4_566
C5 N1 Li1 125.35(16) . 4_566
C5 C4 C3 120.39(19) . .
C1 C2 C3 120.32(18) . .
N1 C1 C2 125.17(19) . .
N1 C5 C4 124.67(19) . .
O1 Li1 O1 92.06(14) . 3_656
O1 Li1 N1 116.88(17) . 4_565
O1 Li1 N1 124.55(17) 3_656 4_565
O1 Li1 O2 116.33(17) . .
O1 Li1 O2 105.22(15) 3_656 .
N1 Li1 O2 102.19(15) 4_565 .
O1 Li1 Li1 46.06(10) . 3_656
O1 Li1 Li1 46.00(10) 3_656 3_656
N1 Li1 Li1 137.2(2) 4_565 3_656
O2 Li1 Li1 120.57(19) . 3_656
C6 O2 C7 109.46(16) . .
C6 O2 Li1 119.39(16) . .
C7 O2 Li1 118.26(16) . .
O2 C6 C7 110.82(19) . 3_756
O2 C7 C6 110.42(19) . 3_756
C8 O3 C9 110.0(4) . .
O3 C9 C8 110.2(4) . 3_557
O3 C8 C9 112.1(4) . 3_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.296(2) .
O1 Li1 1.900(3) .
O1 Li1 1.902(3) 3_656
C3 C2 1.402(3) .
C3 C4 1.407(3) .
N1 C1 1.341(3) .
N1 C5 1.340(3) .
N1 Li1 2.008(3) 4_566
C4 C5 1.371(3) .
C2 C1 1.365(3) .
Li1 O1 1.902(3) 3_656
Li1 N1 2.008(3) 4_565
Li1 O2 2.022(4) .
Li1 Li1 2.639(6) 3_656
O2 C6 1.427(3) .
O2 C7 1.431(3) .
C6 C7 1.491(4) 3_756
C7 C6 1.491(4) 3_756
O3 C8 1.397(6) .
O3 C9 1.405(6) .
C9 C8 1.460(6) 3_557
C8 C9 1.460(6) 3_557
