Bis[1-(2-hydroxyethyl)-2-methyl-5-nitro-1<i>H</i>-imidazole-κ<i>N</i>^3^]silver(I) nitrate
Fun, Hoong-Kun; Jebas, Samuel Robinson; Balasubramanian, T.; Acta Crystallographica Section E 64 (2008) m668–m669; doi:10.1107/S1600536808009860

data_2218103
_publ_section_title
;Bis[1-(2-hydroxyethyl)-2-methyl-5-nitro-1<i>H</i>-imidazole-\k<i>N</i>^3^]silver(I)
 nitrate
;
_journal_coeditor_code           EZ2123
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m668
_journal_page_last               m669
_journal_paper_doi               10.1107/S1600536808009860
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ag (C6 H9 N3 O3)2] N O3'
_chemical_formula_moiety         'C12 H18 Ag N6 O6 +, N O3 -'
_chemical_formula_sum            'C12 H18 Ag N7 O9'
_chemical_formula_weight         512.2
_chemical_name_systematic
;
Bis[1-(2-hydroxyethyl)-2-methyl-5-nitro-1H-imidazole-\kN^3^]silver(I) nitrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                63.7070(10)
_cell_angle_beta                 88.8200(10)
_cell_angle_gamma                87.4860(10)
_cell_formula_units_Z            2
_cell_length_a                   6.69120(10)
_cell_length_b                   11.6846(3)
_cell_length_c                   12.9052(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.84
_cell_measurement_theta_min      3.15
_cell_volume                     903.72(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20384
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.2414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                5958
_reflns_number_total             6509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2123.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2218103
_cod_database_fobs_code          2218103