Layered inorganic-organic frameworks based on the 2,2-dimethylsuccinate ligand: structural diversity and its effect on nanosheet exfoliation and magnetic properties.
Saines, Paul J.; Tan, Jin-Chong; Yeung, Hamish H.-M.; Barton, Phillip T.; Cheetham, Anthony K.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8585–8593; doi:10.1039/c2dt30648d

data_7019581
_publ_section_title
;
 Layered inorganic-organic frameworks based on the 2,2-dimethylsuccinate
 ligand: structural diversity and its effect on nanosheet exfoliation and
 magnetic properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8585
_journal_page_last               8593
_journal_paper_doi               10.1039/c2dt30648d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C6 H8 Li2 O4'
_chemical_formula_sum            'C6 H8 Li2 O4'
_chemical_formula_weight         158
_chemical_melting_point          ?
_chemical_name_common            'Dilithium 2,2-dimethylsuccinate'
_chemical_name_systematic
;
Dilithium 2,2-dimethylsuccinate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-12T11:59:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.862(13)
_cell_angle_beta                 102.726(13)
_cell_angle_gamma                90.012(8)
_cell_formula_units_Z            4
_cell_length_a                   6.2511(6)
_cell_length_b                   9.8961(11)
_cell_length_c                   12.225(2)
_cell_measurement_reflns_used    1710
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.9606
_cell_measurement_theta_min      3.3268
_cell_volume                     721.11(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Mercury & Diamond'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1279
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3459
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.12
_refine_ls_R_factor_gt           0.091
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2695
_reflns_number_gt                2384
_reflns_number_total             3459
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30648d.txt
_cod_data_source_block           LiDMS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        721.11(16)
_cod_database_code               7019581