#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511738.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_4511738
loop_
_publ_author_name
'Aliev, Sokhrab B.'
'Samsonenko, Denis G.'
'Rakhmanova, Mariana I.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Syntheses and Structural Characterization of Lithium Carboxylate
 Frameworks and Guest-Dependent Photoluminescence Study
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4355
_journal_paper_doi               10.1021/cg500477s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_structural     'Li2 (C10 H4 O8)'
_chemical_formula_sum            'C10 H4 Li2 O8'
_chemical_formula_weight         266.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.237(2)
_cell_angle_beta                 76.586(2)
_cell_angle_gamma                81.731(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0422(3)
_cell_length_b                   7.1471(5)
_cell_length_c                   7.2031(5)
_cell_measurement_reflns_used    1273
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.89
_cell_volume                     248.91(3)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0099
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             134
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0319
_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)+(0.0502P)²+0.0901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                1099
_reflns_number_total             1249
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg500477s_si_002.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511737--4511741.cif.
;
_cod_database_code               4511738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Li1 Li -0.2514(4) 0.5320(3) 0.3862(3) 0.0162(4) Uani 1 1 d
O1 O -0.03611(19) 0.35216(12) 0.21666(13) 0.0200(2) Uani 1 1 d
O2 O -0.20468(18) 0.08581(13) 0.33560(13) 0.0187(2) Uani 1 1 d
H2 H -0.149(5) -0.055(4) 0.330(3) 0.051(6) Uiso 1 1 d
C1 C -0.0099(2) 0.17852(16) 0.23025(16) 0.0136(2) Uani 1 1 d
C2 C 0.2494(2) 0.07303(16) 0.11796(15) 0.0118(2) Uani 1 1 d
C3 C 0.4030(2) 0.18785(16) -0.02489(16) 0.0123(2) Uani 1 1 d
H3 H 0.338(3) 0.318(2) -0.038(2) 0.013(3) Uiso 1 1 d
C4 C 0.6492(2) 0.12081(15) -0.14490(16) 0.0114(2) Uani 1 1 d
C5 C 0.7801(2) 0.26858(15) -0.29296(16) 0.0119(2) Uani 1 1 d
O3 O 0.62547(17) 0.39895(12) -0.35824(12) 0.0144(2) Uani 1 1 d
O4 O 1.04016(17) 0.25684(12) -0.34126(13) 0.0158(2) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Li1 0.0137(9) 0.0137(9) 0.0192(10) 0.0016(7) -0.0014(7) -0.0009(7)
O1 0.0204(4) 0.0126(4) 0.0213(5) 0.0002(3) 0.0040(3) 0.0014(3)
O2 0.0149(4) 0.0144(4) 0.0226(5) -0.0001(3) 0.0034(3) -0.0014(3)
C1 0.0138(5) 0.0131(5) 0.0126(5) -0.0001(4) -0.0013(4) -0.0004(4)
C2 0.0116(5) 0.0120(5) 0.0113(5) -0.0002(4) -0.0026(4) -0.0005(4)
C3 0.0131(5) 0.0095(5) 0.0137(5) 0.0007(4) -0.0031(4) -0.0010(4)
C4 0.0111(5) 0.0116(5) 0.0114(5) 0.0020(4) -0.0026(4) -0.0031(4)
C5 0.0134(5) 0.0096(5) 0.0122(5) 0.0002(4) -0.0018(4) -0.0023(4)
O3 0.0126(4) 0.0130(4) 0.0156(4) 0.0046(3) -0.0019(3) -0.0014(3)
O4 0.0111(4) 0.0131(4) 0.0214(4) 0.0031(3) -0.0015(3) -0.0032(3)
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'
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
_geom_angle_publ_flag
Li1 Li1 Li1 113.93(14) 2_466 2_566 ?
O1 Li1 Li1 87.17(10) . 2_566 ?
O1 Li1 Li1 122.47(14) . 2_466 ?
O1 Li1 O3 109.05(10) . 1_456 yes
O1 Li1 O3 115.08(12) . 2_565 yes
O1 Li1 O4 104.13(10) . 2_665 yes
O3 Li1 Li1 45.07(7) 1_456 2_466 ?
O3 Li1 Li1 46.46(7) 2_565 2_466 ?
O3 Li1 Li1 70.73(8) 1_456 2_566 ?
O3 Li1 Li1 155.60(14) 2_565 2_566 ?
O3 Li1 O3 91.53(9) 2_565 1_456 yes
O4 Li1 Li1 66.81(8) 2_665 2_566 ?
O4 Li1 Li1 133.36(14) 2_665 2_466 ?
O4 Li1 O3 113.73(11) 2_665 2_565 yes
O4 Li1 O3 123.63(12) 2_665 1_456 yes
C1 O1 Li1 131.41(10) . . ?
C1 O2 H2 109.9(14) . . ?
O1 C1 O2 120.57(10) . . ?
O1 C1 C2 118.86(10) . . ?
O2 C1 C2 120.55(10) . . ?
C3 C2 C1 113.75(10) . . ?
C3 C2 C4 118.31(10) . 2_655 ?
C4 C2 C1 127.93(10) 2_655 . ?
C2 C3 H3 117.9(9) . . ?
C4 C3 C2 123.48(10) . . ?
C4 C3 H3 118.6(9) . . ?
C2 C4 C5 126.86(10) 2_655 . ?
C3 C4 C2 118.20(10) . 2_655 ?
C3 C4 C5 114.94(10) . . ?
O3 C5 C4 117.95(10) . . ?
O3 C5 O4 123.15(10) . . ?
O4 C5 C4 118.88(10) . . ?
Li1 O3 Li1 88.47(9) 2_565 1_654 ?
C5 O3 Li1 120.60(9) . 1_654 ?
C5 O3 Li1 142.50(10) . 2_565 ?
C5 O4 Li1 125.29(10) . 2_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 Li1 2.725(4) 2_466 ?
Li1 Li1 3.278(4) 2_566 ?
Li1 O1 1.917(2) . yes
Li1 O3 1.930(2) 2_565 yes
Li1 O3 1.976(2) 1_456 yes
Li1 O4 1.925(2) 2_665 yes
O1 C1 1.2237(14) . ?
O2 H2 1.01(2) . ?
O2 C1 1.3048(14) . ?
C1 C2 1.5171(16) . ?
C2 C3 1.3951(15) . ?
C2 C4 1.4133(15) 2_655 ?
C3 H3 0.944(15) . ?
C3 C4 1.3949(16) . ?
C4 C2 1.4133(15) 2_655 ?
C4 C5 1.5157(15) . ?
C5 O3 1.2471(13) . ?
C5 O4 1.2692(14) . ?
O3 Li1 1.930(2) 2_565 ?
O3 Li1 1.976(2) 1_654 ?
O4 Li1 1.925(2) 2_665 ?
