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_4332400
_publ_section_title
;
 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(C7H8N4)ClO4
_chemical_formula_sum            'C7 H8 Cl Li N4 O4'
_chemical_formula_weight         254.56
_chemical_name_common            Li(C7H8N4)ClO4
_chemical_name_systematic
; 
 Lithium(bisimidazole)perchlorate 
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                   9.151(2)
_cell_length_b                   9.151(2)
_cell_length_c                   13.023(5)
_cell_measurement_reflns_used    2263
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      20.799
_cell_measurement_theta_min      2.226
_cell_volume                     1090.6(5)
_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      243(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6431
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.802409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-Bruker
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.071
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                1609
_reflns_number_total             2181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060323hsup1.cif
_cod_data_source_block           pc50
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_original_cell_volume        1090.7(6)
_cod_original_sg_symbol_H-M      P4(1)
_cod_database_code               4332400