Bis[3-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)-1-phenylpropan-1-one]silver(I) nitrate monohydrate
Cai, Hua; Guo, Ying; Li, Yan; Acta Crystallographica Section E 63 (2007) m999–m1000; doi:10.1107/S1600536807010008

data_2212930
_publ_section_title
;
 Bis[3-(1<i>H</i>-imidazol-1-yl-\k<i>N</i>^3^)-1-phenylpropan-1-one]silver(I)
 nitrate monohydrate
;
_journal_coeditor_code           HY2042
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m999
_journal_page_last               m1000
_journal_paper_doi               10.1107/S1600536807010008
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C12 H12 N2 O)2] N O3, H2 O'
_chemical_formula_moiety         'C24 H24 Ag N4 O2 +, N O3 -, H2 O'
_chemical_formula_sum            'C24 H26 Ag N5 O6'
_chemical_formula_weight         588.37
_chemical_name_systematic
;
Bis[3-(1H-imidazol-1-yl-\kN^3)-1-phenylpropan-1-one]silver(I) nitrate
monohydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.361(3)
_cell_length_b                   8.321(3)
_cell_length_c                   28.349(9)
_cell_measurement_reflns_used    2119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.44
_cell_measurement_theta_min      2.55
_cell_volume                     2444.1(14)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12458
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.8584
_exptl_absorpt_correction_T_min  0.8175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.510
_refine_ls_abs_structure_details 'Flack (1983), 1101 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0647P)^2^+0.015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                2553
_reflns_number_total             3706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2042.cif
_cod_data_source_block           I
_cod_original_cell_volume        2443.9(13)
_cod_database_code               2212930
_cod_database_fobs_code          2212930