Anion dependent silver(i) complexes of pyrazine mono-N-oxide
Puttreddy, Rakesh; Cottam, Justine R. A.; Steel, Peter J.; RSC Adv. 4 (2014) 22449–; doi:10.1039/C4RA01336K

data_7235543
_publ_section_title
;
 Anion dependent silver(i) complexes of pyrazine mono-N-oxide
;
_journal_issue                   43
_journal_name_full               'RSC Adv.'
_journal_page_first              22449
_journal_paper_doi               10.1039/C4RA01336K
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C8 H8 Ag N5 O5'
_chemical_formula_weight         362.06
_chemical_name_common            4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                95.60(3)
_cell_angle_beta                 103.58(3)
_cell_angle_gamma                99.50(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5100(13)
_cell_length_b                   7.0870(14)
_cell_length_c                   12.645(3)
_cell_measurement_temperature    120(2)
_cell_volume                     553.6(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13702
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.944
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.5251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1309
_reflns_number_total             2547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra01336k1.cif
_cod_data_source_block           rpunew
_cod_database_code               7235543
_shelx_estimated_absorpt_t_min   0.525
_shelx_estimated_absorpt_t_max   0.913