Crystal structure of bis[1-(2-hydroxyethyl)-2-methyl-5-nitro-1<i>H</i>-imidazole-κ<i>N</i>^3^]silver(I) tetrafluoridoborate methanol monosolvate
Palmer, Joshua H.; Upmacis, Rita K.; Acta Crystallographica Section E 71 (2015) 284–287; doi:10.1107/S2056989015002819

data_2240444
_publ_section_title
;
 Crystal structure of
 bis[1-(2-hydroxyethyl)-2-methyl-5-nitro-1<i>H</i>-imidazole-\k<i>N</i>^3^]silver(I)
 tetrafluoridoborate methanol monosolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              284
_journal_page_last               287
_journal_paper_doi               10.1107/S2056989015002819
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'C13 H22 Ag B F4 N6 O7'
_chemical_formula_weight         569.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                106.940(11)
_cell_angle_beta                 92.788(9)
_cell_angle_gamma                112.439(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2592(10)
_cell_length_b                   10.5339(10)
_cell_length_c                   12.3995(12)
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.91
_cell_measurement_theta_min      2.32
_cell_volume                     1051.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17164
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.746
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.310
_refine_diff_density_max         1.000
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+1.0163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6107
_reflns_number_total             6401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5749Isup4.txt
_cod_data_source_block           agmet2
_cod_database_code               2240444
_shelx_estimated_absorpt_t_min   0.422
_shelx_estimated_absorpt_t_max   0.738
_shelxl_version_number           2013-4
_shelx_res_checksum              2773
_shelx_hkl_checksum              11131