Crystal structure of bis[1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)]-[3,3'-(p-xylylenediamino)- bis(benzoato)]disilver(I) — methanol (1:3), Ag2(C20H22N4)2(C22H18N2O4) · 3CH3OH
Li-Hui Zhang; Jin Yang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 357–; doi:

data_8102714
_publ_section_title
;
 Crystal structure of
 bis[1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)]-[3,3'-(p-xylylenediamino)-
 bis(benzoato)]disilver(I) --- methanol (1:3),
 Ag2(C20H22N4)2(C22H18N2O4) &#x00B7; 3CH3OH
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              357
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         '2(C31 H31 Ag N5 O2), 4(C0.50 O0.50)'
_chemical_formula_sum            'C65 H62 Ag2 N10 O7'
_chemical_formula_weight         1310.99
_chemical_melting_point          ?
_chemical_name_common
;
1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)-3,3'-(<i>p</i>-xylylenediamino)
bis(benzoic acid) silver-methanol
;
_chemical_name_systematic
;
1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)-3,3'-(<i>p</i>-xylylenediamino)
bis(benzoic acid) silver-methanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.707(3)
_cell_angle_beta                 85.340(3)
_cell_angle_gamma                87.154(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0626(3)
_cell_length_b                   9.7049(4)
_cell_length_c                   18.2776(7)
_cell_measurement_reflns_used    7124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.2
_cell_volume                     1558.51(10)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [3]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [5]'
_computing_structure_solution    'SHELXS-97 [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w 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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11664
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Oxford Diffraction: CrysAlis [3].
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7124
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0986P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                4127
_reflns_number_total             7124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2992.cff
_cod_data_source_block           zlh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               8102714