#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/22/4332265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332265
loop_
_publ_author_name
'Nilsson, Kersti B.'
'Persson, Ingmar'
'Kessler, Vadim G.'
_publ_section_title
;
 Coordination Chemistry of the Solvated AgIand AuIIons in Liquid and
 Aqueous Ammonia, Trialkyl and Triphenyl Phosphite, and
 Tri-n-butylphosphine Solutions
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6912
_journal_page_last               6921
_journal_paper_doi               10.1021/ic060175v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Ag Cl H12 N4 O4'
_chemical_formula_weight         275.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.237(3)
_cell_length_b                   8.237(3)
_cell_length_c                   6.555(3)
_cell_measurement_reflns_used    1223(I>2sigma(I))
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      8.19
_cell_volume                     385.2(3)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART CCD 1k'
_diffrn_measurement_method       'Bruker SMART'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1620
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         8.19
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  0.5913
_exptl_absorpt_correction_T_min  0.3864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       1.2(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         214
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+0.2727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                156
_reflns_number_total             214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060175vsup1.cif
_cod_data_source_block           agn4hm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        385.1(3)
_cod_original_sg_symbol_H-M      P-31c
_cod_original_formula_sum        'H12 Ag Cl N4 O4'
_cod_database_code               4332265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.6667 0.3333 0.2500 0.0757(15) Uani 1 6 d SD
Ag1 Ag 1.0000 0.0000 -0.2500 0.1065(16) Uani 1 6 d SD
N1 N 0.8414(4) 0.1586(4) -0.2500 0.108(3) Uani 1 2 d SD
H1 H 0.7447 0.1064 -0.1652 0.217 Uiso 0.75 1 d PRD
H2 H 0.9038 0.2649 -0.1808 0.217 Uiso 0.75 1 d PRD
O1 O 0.580(2) 0.1548(15) 0.345(3) 0.116(7) Uani 0.33 1 d PDU
O2 O 0.672(17) 0.246(10) 0.067(4) 0.219(16) Uani 0.33 1 d PDU
N2 N 0.6667 0.3333 -0.2500 0.093(13) Uani 0.47(6) 6 d SP
H3 H 0.6208 0.2416 -0.2500 0.186 Uiso 0.47(6) 2 d SPR
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
Cl1 0.0728(17) 0.0728(17) 0.081(2) 0.000 0.000 0.0364(8)
Ag1 0.1157(18) 0.1157(18) 0.0882(15) 0.000 0.000 0.0579(9)
N1 0.101(4) 0.101(4) 0.129(6) -0.001(3) -0.001(3) 0.055(4)
O1 0.123(11) 0.053(6) 0.165(19) 0.027(7) 0.021(14) 0.038(7)
O2 0.34(5) 0.22(5) 0.125(15) -0.03(2) 0.01(4) 0.16(5)
N2 0.095(14) 0.095(14) 0.088(19) 0.000 0.000 0.048(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cl1 O2 124(6) 4_665 .
O2 Cl1 O2 54(3) 4_665 5_655
O2 Cl1 O2 128(7) . 5_655
O2 Cl1 O2 128(7) 4_665 2_655
O2 Cl1 O2 54(3) . 2_655
O2 Cl1 O2 177(10) 5_655 2_655
O2 Cl1 O2 54(3) 4_665 6
O2 Cl1 O2 177(10) . 6
O2 Cl1 O2 54(3) 5_655 6
O2 Cl1 O2 124(6) 2_655 6
O2 Cl1 O2 177(10) 4_665 3_665
O2 Cl1 O2 54(3) . 3_665
O2 Cl1 O2 124(6) 5_655 3_665
O2 Cl1 O2 54(3) 2_655 3_665
O2 Cl1 O2 128(7) 6 3_665
O2 Cl1 O1 40(4) 4_665 2_655
O2 Cl1 O1 111(5) . 2_655
O2 Cl1 O1 93(3) 5_655 2_655
O2 Cl1 O1 88(3) 2_655 2_655
O2 Cl1 O1 66(5) 6 2_655
O2 Cl1 O1 142(4) 3_665 2_655
O2 Cl1 O1 111(5) 4_665 5_655
O2 Cl1 O1 40(4) . 5_655
O2 Cl1 O1 88(3) 5_655 5_655
O2 Cl1 O1 93(3) 2_655 5_655
O2 Cl1 O1 142(4) 6 5_655
O2 Cl1 O1 66(5) 3_665 5_655
O1 Cl1 O1 128.5(15) 2_655 5_655
O2 Cl1 O1 66(5) 4_665 .
O2 Cl1 O1 88(3) . .
O2 Cl1 O1 40(4) 5_655 .
O2 Cl1 O1 142(4) 2_655 .
O2 Cl1 O1 93(3) 6 .
O2 Cl1 O1 111(5) 3_665 .
O1 Cl1 O1 102.3(10) 2_655 .
O1 Cl1 O1 51.9(17) 5_655 .
O2 Cl1 O1 88(3) 4_665 4_665
O2 Cl1 O1 66(5) . 4_665
O2 Cl1 O1 142(4) 5_655 4_665
O2 Cl1 O1 40(4) 2_655 4_665
O2 Cl1 O1 111(5) 6 4_665
O2 Cl1 O1 93(3) 3_665 4_665
O1 Cl1 O1 51.9(17) 2_655 4_665
O1 Cl1 O1 102.3(10) 5_655 4_665
O1 Cl1 O1 124.6(14) . 4_665
O2 Cl1 O1 93(3) 4_665 3_665
O2 Cl1 O1 142(4) . 3_665
O2 Cl1 O1 66(5) 5_655 3_665
O2 Cl1 O1 111(5) 2_655 3_665
O2 Cl1 O1 40(4) 6 3_665
O2 Cl1 O1 88(3) 3_665 3_665
O1 Cl1 O1 102.3(10) 2_655 3_665
O1 Cl1 O1 124.6(14) 5_655 3_665
O1 Cl1 O1 102.3(10) . 3_665
O1 Cl1 O1 128.5(15) 4_665 3_665
O2 Cl1 O1 142(4) 4_665 6
O2 Cl1 O1 93(3) . 6
O2 Cl1 O1 111(5) 5_655 6
O2 Cl1 O1 66(5) 2_655 6
O2 Cl1 O1 88(3) 6 6
O2 Cl1 O1 40(4) 3_665 6
O1 Cl1 O1 124.6(14) 2_655 6
O1 Cl1 O1 102.3(10) 5_655 6
O1 Cl1 O1 128.5(15) . 6
O1 Cl1 O1 102.3(10) 4_665 6
O1 Cl1 O1 51.9(17) 3_665 6
N1 Ag1 N1 120.0 3_765 2_645
N1 Ag1 N1 120.0 3_765 .
N1 Ag1 N1 120.0 2_645 .
N1 Ag1 Ag1 90.0 3_765 7_755
N1 Ag1 Ag1 90.0 2_645 7_755
N1 Ag1 Ag1 90.0 . 7_755
N1 Ag1 Ag1 90.0 3_765 7_754
N1 Ag1 Ag1 90.0 2_645 7_754
N1 Ag1 Ag1 90.0 . 7_754
Ag1 Ag1 Ag1 180.0 7_755 7_754
O2 O1 O1 125(5) 5_655 5_655
O2 O1 Cl1 70(2) 5_655 .
O1 O1 Cl1 64.0(8) 5_655 .
O2 O1 O2 56(6) 5_655 4_665
O1 O1 O2 113(2) 5_655 4_665
Cl1 O1 O2 57(3) . 4_665
O1 O2 O2 130(6) 5_655 2_655
O1 O2 O2 85(10) 5_655 3_665
O2 O2 O2 60.000(5) 2_655 3_665
O1 O2 Cl1 70(3) 5_655 .
O2 O2 Cl1 63.0(14) 2_655 .
O2 O2 Cl1 63.0(14) 3_665 .
O1 O2 O1 121(3) 5_655 4_665
O2 O2 O1 39(7) 2_655 4_665
O2 O2 O1 93(7) 3_665 4_665
Cl1 O2 O1 57(3) . 4_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O2 1.412(17) 4_665
Cl1 O2 1.412(17) .
Cl1 O2 1.412(17) 5_655
Cl1 O2 1.412(17) 2_655
Cl1 O2 1.412(17) 6
Cl1 O2 1.412(17) 3_665
Cl1 O1 1.417(11) 2_655
Cl1 O1 1.417(11) 5_655
Cl1 O1 1.417(11) .
Cl1 O1 1.417(11) 4_665
Cl1 O1 1.417(11) 3_665
Cl1 O1 1.417(11) 6
Ag1 N1 2.263(6) 3_765
Ag1 N1 2.263(6) 2_645
Ag1 N1 2.263(6) .
Ag1 Ag1 3.2776(17) 7_755
Ag1 Ag1 3.2776(17) 7_754
O1 O2 0.98(9) 5_655
O1 O1 1.24(4) 5_655
O1 O2 1.54(11) 4_665
O2 O1 0.98(9) 5_655
O2 O2 1.28(6) 2_655
O2 O2 1.28(6) 3_665
O2 O1 1.54(11) 4_665
