Crystal structure of bis[m-1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)disilver(I)] 5,5'-(p-xylylenediamino)-1,1',3,3'-(benzenetetracarboxylate) heptahydrate, [Ag2(C20H22N4)2]2(C24H14N2O8) · 7H2O
Li-Hui Zhang; Jin Yang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 407–; doi:

data_8102716
_publ_section_title
;
 Crystal structure of
 bis[m-1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)disilver(I)]
 5,5'-(p-xylylenediamino)-1,1',3,3'-(benzenetetracarboxylate)
 heptahydrate, [Ag2(C20H22N4)2]2(C24H14N2O8) &#x00B7; 7H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              407
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety
'2(C40 H44 Ag2 N8), C24 H14 N2 O8, 3(H4 O), 3(O0.50), 2(O0.25)'
_chemical_formula_sum            'C104 H114 Ag4 N18 O15'
_chemical_formula_weight         2287.61
_chemical_melting_point          ?
_chemical_name_common
;  
1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)-5,5'-
(<i>p</i>-\xylylenediamino)-
1,1'3,3'-(benzenetetracarboxylic acid) silver(I)-water
;
_chemical_name_systematic
;
<i>\m</i>-1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)-5,5'-
(<i>p</i>-xylylenediamino)-1,1',3,3'-(benzenetetracarboxylic acid)
silver(I)-water
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 114.613(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2340(10)
_cell_length_b                   25.5360(14)
_cell_length_c                   15.9150(8)
_cell_measurement_reflns_used    13112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.0
_cell_volume                     5628.7(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.862
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.1765
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Oxford Diffraction: CrysAlis [3].
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13112
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                4576
_reflns_number_total             13112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2995.cff
_cod_data_source_block           zlh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_H-M      'P 21/n'
_cod_database_code               8102716