Lithium dicyanoargentate(I) acetonitrile disolvate
Klapötke, Thomas M.; Krumm, Burkhard; Mayer, Peter; Scherr, Matthias; Schwab, Ingo; Acta Crystallographica Section E 62 (2006) m2666–m2667; doi:10.1107/S1600536806037548

data_2210518
_publ_section_title
;
 Lithium dicyanoargentate(I) acetonitrile disolvate
;
_journal_coeditor_code           BT2179
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2666
_journal_page_last               m2667
_journal_paper_doi               10.1107/S1600536806037548
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ag Li (C N)2 (C2 H3 N)2]'
_chemical_formula_moiety         'Li +, C2 Ag N2 -, 2C2 H3 N1'
_chemical_formula_sum            'C6 H6 Ag Li N4'
_chemical_formula_weight         248.948
_chemical_name_systematic
;
poly[diacetonitriledi-\m-cyano-lithium(I)silver(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Ag_CN_Li_MeCN_in431_klapoetke
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0056(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7799(2)
_cell_length_b                   17.6741(4)
_cell_length_c                   7.3680(2)
_cell_measurement_reflns_used    11554
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     1010.65(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16742
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.7075
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Crystal faces optimized with XSHAPE (Stoe & Cie, 1997)
Absorption correction with XRED (Stoe & Cie, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.63615(6)
_exptl_crystal_density_method    ' not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0388P)^2^+0.2798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                1806
_reflns_number_total             2264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2179.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210518
_cod_database_fobs_code          2210518