#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/54/7115401.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7115401
loop_
_publ_author_name
'Hodgson, Sarah A.'
'Adamson, Jasper'
'Hunt, Sarah J.'
'Cliffe, Matthew J.'
'Cairns, Andrew B.'
'Thompson, Amber L.'
'Tucker, Matthew G.'
'Funnell, Nicholas P.'
'Goodwin, Andrew L.'
_publ_section_title
;
 Negative area compressibility in silver(I) tricyanomethanide.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5264
_journal_page_last               5266
_journal_paper_doi               10.1039/c3cc47032f
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_compound_source        'Sigma Aldrich and Alfa Aeser'
_chemical_formula_moiety         'C4 Ag1 N3'
_chemical_formula_sum            'C4 Ag N3'
_chemical_formula_weight         197.93
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0636(8)
_cell_length_b                   9.7766(9)
_cell_length_c                   6.2791(6)
_cell_measurement_reflns_used    595
_cell_measurement_temperature    100
_cell_measurement_theta_max      29
_cell_measurement_theta_min      4
_cell_volume                     495.01(8)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            844
_diffrn_reflns_theta_full        26.939
_diffrn_reflns_theta_max         29.331
_diffrn_reflns_theta_min         3.857
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    2.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0113
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         539
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.0003150
_refine_ls_shift/su_mean         0.0000139
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 4.15P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0532
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0532
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -8
_reflns_number_gt                517
_reflns_number_total             539
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.43
_oxford_diffrn_Wilson_scale      0.23
_oxford_refine_ls_r_factor_ref   0.0273
_oxford_refine_ls_scale          2.17(2)
_oxford_reflns_number_all        539
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c3cc47032f.txt
_cod_data_source_block           global4
_cod_original_sg_symbol_H-M      'I m a 2 '
_cod_original_formula_sum        'C4 Ag1 N3'
_cod_database_code               7115401
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
-x+1/2,y,z
-x+1,y+1/2,z+1/2
x+1/2,-y,z
x+1,-y+1/2,z+1/2
-x,-y,z
-x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.2500 0.64736(5) 0.5546(2) 0.0176 1.0000 Uani S T
N1 N 0.2500 0.5139(8) 0.8313(11) 0.0257 1.0000 Uani S T
C1 C 0.2500 0.4525(9) 0.9889(12) 0.0162 1.0000 Uani S T
N2 N 0.4718(6) 0.6835(5) 0.3469(7) 0.0191 1.0000 Uani . .
C2 C 0.5973(7) 0.6570(6) 0.2734(8) 0.0145 1.0000 Uani . .
C3 C 0.7500 0.6219(9) 0.1798(12) 0.0156 1.0000 Uani S T
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0161(2) 0.0206(3) 0.0162(2) 0.0038(5) 0.0000 0.0000
N1 0.019(3) 0.027(4) 0.030(4) 0.010(4) 0.0000 0.0000
C1 0.006(3) 0.017(4) 0.025(5) -0.003(4) 0.0000 0.0000
N2 0.021(3) 0.020(2) 0.017(2) -0.006(2) 0.005(2) -0.004(2)
C2 0.022(3) 0.010(2) 0.012(2) 0.001(2) -0.002(2) -0.005(2)
C3 0.021(4) 0.012(4) 0.013(4) -0.006(3) 0.0000 0.0000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 3_555 Ag1 N1 . 124.06(14) yes
N2 3_555 Ag1 N2 . 105.9(2) yes
N1 . Ag1 N2 . 124.06(14) yes
Ag1 . N1 C1 . 174.3(7) yes
C3 5_466 C1 N1 . 180.0(4) yes
Ag1 . N2 C2 . 155.0(5) yes
N2 . C2 C3 . 178.6(6) yes
C2 . C3 C2 3_655 122.1(7) yes
C2 . C3 C1 7_664 118.9(4) yes
C2 3_655 C3 C1 7_664 118.9(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N2 3_555 2.241(5) yes
Ag1 N1 . 2.173(8) yes
Ag1 N2 . 2.241(5) yes
N1 C1 . 1.157(11) yes
C1 C3 5_466 1.402(11) yes
N2 C2 . 1.142(7) yes
C2 C3 . 1.407(7) yes
