<i>catena</i>-Poly[[[diaqualithium(I)]-μ-bis(1<i>H</i>-imidazol-1-yl)methane-κ^2^<i>N</i>^3^:<i>N</i>^3'^] chloride]
Hwang, In-Chul; Chang, Jeong Ah; Acta Crystallographica Section E 63 (2007) m2303–m2303; doi:10.1107/S1600536807038706

data_2215186
_publ_section_title
;<i>catena</i>-Poly[[[diaqualithium(I)]-\m-bis(1<i>H</i>-imidazol-1-yl)methane-\k^2^<i>N</i>^3^:<i>N</i>^3'^]
 chloride]
;
_journal_coeditor_code           KP2121
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2303
_journal_page_last               m2303
_journal_paper_doi               10.1107/S1600536807038706
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Li (C7 H8 N4) (H2 O)2] Cl'
_chemical_formula_moiety         'C7 H12 Li N4 O2 +, Cl -'
_chemical_formula_sum            'C7 H12 Cl Li N4 O2'
_chemical_formula_weight         226.60
_chemical_name_systematic
;
catena-Poly[[[diaqualithium(I)]-\m-bis(1H-imidazol-1-yl)methane-
\k^2^N^3^:N^3'^] chloride]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.887(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3208(13)
_cell_length_b                   10.6729(9)
_cell_length_c                   14.8266(12)
_cell_measurement_reflns_used    3763
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.370
_cell_measurement_theta_min      2.3875
_cell_volume                     2249.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6383
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.279
_refine_ls_extinction_coef       0.0112(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0746P)^2^+0.5534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                2005
_reflns_number_total             2310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2121.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215186
_cod_database_fobs_code          2215186