First structural characterization of solvate-free silver dinitramide, Ag[N(NO2)2]
Klapötke, Thomas M.; Krumm, Burkhard; Scherr, Matthias; Dalton Transactions  (2008) 5876–5878; doi:10.1039/b814447h

data_7004808
_publ_section_title
;
 First structural characterization of solvate-free silver dinitramide,
 Ag[N(NO2)2]
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5876
_journal_page_last               5878
_journal_paper_doi               10.1039/b814447h
_journal_year                    2008
_chemical_formula_moiety         'Ag N3 O4'
_chemical_formula_sum            'Ag N3 O4'
_chemical_formula_weight         213.886
_chemical_name_common            'silver dinitramide'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                AgDN_dx152_Scherr
_audit_creation_date
;
'Thu Apr 17 14:30:09 2008'
;
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record
;
'Thu Apr 17 15:51:14 2008'
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   5.8040(4)
_cell_length_b                   9.7496(6)
_cell_length_c                   13.9105(8)
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.7395
_cell_measurement_theta_min      3.7954
_cell_volume                     787.15(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
'SHELXS-97 (G. M. Sheldrick. University of G\"ottingen, Germany, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
1 omega 0.00 51.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -20.7619 45.0000 240.0000 0.0000 0.0000 51

2 omega -44.00 6.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -20.7619 -45.0000 240.0000 0.0000 0.0000 50

3 omega -93.00 -43.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -20.7619 -45.0000 240.0000 0.0000 0.0000 50

4 omega -34.00 -6.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -20.7619 131.0000 -20.0000 0.0000 0.0000 28

5 omega -46.00 -5.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 20.9181 138.0000 -93.0000 0.0000 0.0000 41

6 omega 39.00 67.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 20.9181 75.0000 240.0000 0.0000 0.0000 28

;
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_orient_matrix_UB_11      0.0340793073
_diffrn_orient_matrix_UB_12      -0.0407107920
_diffrn_orient_matrix_UB_13      0.0397789750
_diffrn_orient_matrix_UB_21      0.0188545197
_diffrn_orient_matrix_UB_22      0.0602411144
_diffrn_orient_matrix_UB_23      0.0274639750
_diffrn_orient_matrix_UB_31      -0.1158551433
_diffrn_orient_matrix_UB_32      -0.0021844234
_diffrn_orient_matrix_UB_33      0.0161805900
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2878
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         4.18
_diffrn_source_current           40_mA
_diffrn_source_power             2.00_kW
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50_kV
_exptl_absorpt_coefficient_mu    5.030
_exptl_absorpt_correction_T_max  0.6700
_exptl_absorpt_correction_T_min  0.2215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.6097(6)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                581
_reflns_number_total             765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814447h.txt
_cod_data_source_block           dx152
_cod_database_code               7004808
_kl_diffrn_measurement_detector_distance 50