A new three-dimensional silver(I) coordination framework with a diamondoid topology constructed from 2-(pyridin-4-yl)-1<i>H</i>-imidazole-4,5-dicarboxylic acid
Deng, Zhi-He; Peng, Zhen-Jian; Huang, Jun; Acta Crystallographica Section C 69 (2013) 467–470; doi:10.1107/S0108270113006768

data_2018992
_publ_section_title
;
 A new three-dimensional silver(I) coordination framework with a
 diamondoid topology constructed from
 2-(pyridin-4-yl)-1<i>H</i>-imidazole-4,5-dicarboxylic acid
;
_journal_coeditor_code           SF3194
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              467
_journal_page_last               470
_journal_paper_doi               10.1107/S0108270113006768
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ag2 (C10 H5 N3 O4)]'
_chemical_formula_moiety         'C10 H5 Ag2 N3 O4'
_chemical_formula_sum            'C10 H5 Ag2 N3 O4'
_chemical_formula_weight         446.91
_chemical_name_systematic
Poly[[\m~4~-5-carboxy-4-carboxylato-2-(pyridin-4-yl)-1<i>H</i>-imidazol-1-ido]disilver(I)]
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 101.139(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2180(13)
_cell_length_b                   20.188(5)
_cell_length_c                   10.503(3)
_cell_measurement_reflns_used    2374
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.82
_cell_volume                     1085.6(5)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2835
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  0.5030
_exptl_absorpt_correction_T_min  0.4305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.114
_refine_ls_abs_structure_details 'Flack (1983), 786 Friedel pairs'
_refine_ls_abs_structure_Flack   0.26(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1856
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0421P)^2^+4.9899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                1780
_reflns_number_total             1856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3194.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2018992
_cod_database_fobs_code          2018992