An organic‒inorganic hybrid compound containing imidazolium cations and a one-dimensional lithium hexacyanidocobaltate-based anionic framework
Shao, Xiu-Dan; Yu, Chun-Hua; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614011541

data_2019566
_publ_section_title
;
 An organic--inorganic hybrid compound containing imidazolium cations and
 a one-dimensional lithium hexacyanidocobaltate-based anionic framework
;
_journal_coeditor_code           WQ3062
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614011541
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C3 H5 N2)2 [Co Li (C N)6 (H2 O)2]'
_chemical_formula_moiety         '2(C3 H5 N2 +), C6 H4 Co Li N6 O2 2-'
_chemical_formula_sum            'C12 H14 Co Li N10 O2'
_chemical_formula_weight         396.20
_chemical_name_systematic
;<i>catena</i>-Poly[bis(3<i>H</i>-imidazol-1-ium)
[[tetracyanido-\k^4^<i>C</i>-cobalt(III)]-\m-cyanido-\k^2^<i>C</i>:<i>N</i>-[diaqualithium(I)]-\k^2^<i>N</i>:<i>C</i>]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.581(7)
_cell_length_b                   7.857(2)
_cell_length_c                   16.809(8)
_cell_measurement_reflns_used    2169
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.84
_cell_volume                     1891.4(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9863
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0342P)^2^+1.0124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                1932
_reflns_number_total             2169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3062sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019566
_cod_database_fobs_code          2019566