Isomeric Ionic Lithium Isonicotinate Three-Dimensional Networks and Single-Crystal-to-Single-Crystal Rearrangements Generating Microporous Materials.
Abrahams, Brendan F.; Dharma, A. David; Grannas, Martin J.; Hudson, Timothy A.; Maynard-Casely, Helen E; Oliver, Graham R.; Robson, Richard; White, Keith F.; Inorganic chemistry 53 (2014) 4956–4969; doi:10.1021/ic403134c

data_4338387
_publ_section_title
;
 Isomeric Ionic Lithium Isonicotinate Three-Dimensional Networks and
 Single-Crystal-to-Single-Crystal Rearrangements Generating Microporous
 Materials.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4956
_journal_page_last               4969
_journal_paper_doi               10.1021/ic403134c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C25 H16 Li4 N4 O8 S2'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_length_b                   14.516(7)
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_cell_measurement_temperature    130(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2009 (Sheldrick, 2009)'
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_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.1001
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_diffrn_reflns_Laue_measured_fraction_max 0.969
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2366
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.608
_diffrn_reflns_theta_max         67.989
_diffrn_reflns_theta_min         5.285
_diffrn_source                   'SuperNova (Cu) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.2144
_exptl_crystal_size_min          0.1340
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.743
_refine_ls_R_factor_all          0.3314
_refine_ls_R_factor_gt           0.2788
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5817
_refine_ls_wR_factor_ref         0.6205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                615
_reflns_number_total             1373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic403134c_si_002.cif
_cod_data_source_block           Li_inic_CS2
_cod_depositor_comments
'Adding full bibliography for 4338378--4338389.cif.'
_cod_original_cell_volume        773.3(6)
_cod_database_code               4338387
_shelxl_version_number           2014-1
_shelx_res_checksum              56581
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