Organic−Inorganic Hybrid Compounds of Li with Bisimidazole Derivatives: Li Ion Binding Study and Topochemical Properties
Hwang, In-Chul; Chandran, R. Prakash; Singh, N. Jiten; Khandelwal, Manish; Thangadurai, T. Daniel; Lee, Jung-Woo; Chang, Jeong Ah; Kim, Kwang S.; Inorganic Chemistry 45 (2006) 8062–8069; doi:10.1021/ic060323h

data_4332401
_publ_section_title
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 Organic&#x2212;Inorganic Hybrid Compounds of Li with Bisimidazole
 Derivatives:&#x00A0; Li Ion Binding Study and Topochemical Properties
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8062
_journal_page_last               8069
_journal_paper_doi               10.1021/ic060323h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         Li(C23H16N4)2ClO4(CH3CN)
_chemical_formula_sum            'C48 H35 Cl Li N9 O4'
_chemical_formula_weight         844.24
_chemical_name_common            Li(C23H16N4)2ClO4(CH3CN)
_chemical_name_systematic
; 
 Lithium-di(pyrenylbisimidzolylmethan)perchlorate 
;
_space_group_IT_number           39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2b'
_symmetry_space_group_name_H-M   'A b m 2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.318(7)
_cell_length_b                   22.840(13)
_cell_length_c                   14.759(8)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      1.78
_cell_volume                     4152(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'omega and pi scan'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12846
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.836892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-Bruker
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.19(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0600
_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/[\s^2^(Fo^2^)+(0.1028P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                2590
_reflns_number_total             4617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060323hsup1.cif
_cod_data_source_block           pc54
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      Abm2
_cod_database_code               4332401