#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028538.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_7028538
loop_
_publ_author_name
'Liu, Xi'
'Li, Lin'
'Yang, Yun-Zhi'
'Huang, Kun-Lin'
_publ_section_title
;
 Doping potassium ions in silver cyanide complexes for green luminescence.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4086
_journal_page_last               4092
_journal_paper_doi               10.1039/c3dt53219d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C2 H2 Ag Br0 K N2 O'
_chemical_formula_weight         217.03
_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            6
_cell_length_a                   7.3932(8)
_cell_length_b                   7.3932(8)
_cell_length_c                   17.641(3)
_cell_measurement_reflns_used    1284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1829
_cell_volume                     835.06(19)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4852
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    4.244
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2200
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0465
_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/[σ²(Fo²)+(0.0945P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                385
_reflns_number_total             506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53219d.txt
_cod_data_source_block           163
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        835.06(18)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7028538
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
K1 K 1.0000 1.0000 0.5000 0.0457(7) Uani 1 6 d S
K2 K 0.3333 0.6667 0.49496(12) 0.0412(5) Uani 1 3 d S
Ag1 Ag 0.66334(10) 0.83167(5) 0.7500 0.0740(5) Uani 1 2 d S
O1 O 0.4937(5) 0.9875(11) 0.7500 0.093(3) Uani 1 2 d S
H1A H 0.5341 1.0682 0.7114 0.112 Uiso 0.50 1 d P
N1 N 0.6659(6) 0.9992(8) 0.5824(3) 0.0511(13) Uani 1 1 d .
C1 C 0.6626(8) 0.9465(10) 0.6441(3) 0.0561(14) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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
N1 K1 N1 180.000(1) 9_656 3_675
N1 K1 N1 96.49(12) 9_656 7_776
N1 K1 N1 83.51(12) 3_675 7_776
N1 K1 N1 83.51(12) 9_656 .
N1 K1 N1 96.49(12) 3_675 .
N1 K1 N1 180.000(1) 7_776 .
N1 K1 N1 96.49(12) 9_656 8_566
N1 K1 N1 83.51(12) 3_675 8_566
N1 K1 N1 96.49(12) 7_776 8_566
N1 K1 N1 83.51(12) . 8_566
N1 K1 N1 83.51(12) 9_656 2_765
N1 K1 N1 96.49(12) 3_675 2_765
N1 K1 N1 83.51(12) 7_776 2_765
N1 K1 N1 96.49(12) . 2_765
N1 K1 N1 180.000(1) 8_566 2_765
N1 K1 C1 18.23(13) 9_656 9_656
N1 K1 C1 161.77(13) 3_675 9_656
N1 K1 C1 80.76(15) 7_776 9_656
N1 K1 C1 99.24(15) . 9_656
N1 K1 C1 89.17(14) 8_566 9_656
N1 K1 C1 90.83(14) 2_765 9_656
N1 K1 C1 161.77(13) 9_656 3_675
N1 K1 C1 18.23(13) 3_675 3_675
N1 K1 C1 99.24(15) 7_776 3_675
N1 K1 C1 80.76(15) . 3_675
N1 K1 C1 90.83(14) 8_566 3_675
N1 K1 C1 89.17(14) 2_765 3_675
C1 K1 C1 180.000(1) 9_656 3_675
N1 K1 C1 89.17(14) 9_656 7_776
N1 K1 C1 90.83(14) 3_675 7_776
N1 K1 C1 18.23(13) 7_776 7_776
N1 K1 C1 161.77(13) . 7_776
N1 K1 C1 80.76(15) 8_566 7_776
N1 K1 C1 99.24(15) 2_765 7_776
C1 K1 C1 71.48(14) 9_656 7_776
C1 K1 C1 108.52(14) 3_675 7_776
N1 K1 C1 80.76(15) 9_656 8_566
N1 K1 C1 99.24(15) 3_675 8_566
N1 K1 C1 89.17(14) 7_776 8_566
N1 K1 C1 90.83(14) . 8_566
N1 K1 C1 18.23(13) 8_566 8_566
N1 K1 C1 161.77(13) 2_765 8_566
C1 K1 C1 71.48(14) 9_656 8_566
C1 K1 C1 108.52(14) 3_675 8_566
C1 K1 C1 71.48(14) 7_776 8_566
N1 K1 C1 99.24(15) 9_656 2_765
N1 K1 C1 80.76(15) 3_675 2_765
N1 K1 C1 90.83(14) 7_776 2_765
N1 K1 C1 89.17(14) . 2_765
N1 K1 C1 161.77(13) 8_566 2_765
N1 K1 C1 18.23(13) 2_765 2_765
C1 K1 C1 108.52(14) 9_656 2_765
C1 K1 C1 71.48(14) 3_675 2_765
C1 K1 C1 108.52(14) 7_776 2_765
C1 K1 C1 180.000(2) 8_566 2_765
N1 K1 C1 90.83(14) 9_656 .
N1 K1 C1 89.17(14) 3_675 .
N1 K1 C1 161.77(13) 7_776 .
N1 K1 C1 18.23(13) . .
N1 K1 C1 99.24(15) 8_566 .
N1 K1 C1 80.76(15) 2_765 .
C1 K1 C1 108.52(14) 9_656 .
C1 K1 C1 71.48(14) 3_675 .
C1 K1 C1 180.000(1) 7_776 .
C1 K1 C1 108.52(14) 8_566 .
C1 K1 C1 71.48(14) 2_765 .
N1 K2 N1 98.54(14) 7_676 8_456
N1 K2 N1 98.54(14) 7_676 9_656
N1 K2 N1 98.54(14) 8_456 9_656
N1 K2 N1 83.56(16) 7_676 2_665
N1 K2 N1 83.44(13) 8_456 2_665
N1 K2 N1 176.83(11) 9_656 2_665
N1 K2 N1 83.44(13) 7_676 .
N1 K2 N1 176.83(11) 8_456 .
N1 K2 N1 83.56(17) 9_656 .
N1 K2 N1 94.36(14) 2_665 .
N1 K2 N1 176.83(11) 7_676 3_565
N1 K2 N1 83.56(17) 8_456 3_565
N1 K2 N1 83.44(13) 9_656 3_565
N1 K2 N1 94.36(14) 2_665 3_565
N1 K2 N1 94.36(14) . 3_565
N1 K2 C1 90.85(14) 7_676 2_665
N1 K2 C1 98.68(15) 8_456 2_665
N1 K2 C1 158.91(14) 9_656 2_665
N1 K2 C1 18.06(13) 2_665 2_665
N1 K2 C1 78.78(14) . 2_665
N1 K2 C1 86.48(15) 3_565 2_665
N1 K2 C1 98.68(15) 7_676 .
N1 K2 C1 158.91(14) 8_456 .
N1 K2 C1 90.85(14) 9_656 .
N1 K2 C1 86.48(15) 2_665 .
N1 K2 C1 18.06(13) . .
N1 K2 C1 78.78(14) 3_565 .
C1 K2 C1 68.99(15) 2_665 .
N1 K2 C1 158.91(14) 7_676 3_565
N1 K2 C1 90.85(14) 8_456 3_565
N1 K2 C1 98.68(15) 9_656 3_565
N1 K2 C1 78.78(14) 2_665 3_565
N1 K2 C1 86.48(15) . 3_565
N1 K2 C1 18.06(13) 3_565 3_565
C1 K2 C1 68.99(15) 2_665 3_565
C1 K2 C1 68.99(14) . 3_565
N1 K2 K1 41.69(8) 7_676 1_455
N1 K2 K1 90.48(8) 8_456 1_455
N1 K2 K1 140.22(10) 9_656 1_455
N1 K2 K1 41.88(8) 2_665 1_455
N1 K2 K1 89.38(8) . 1_455
N1 K2 K1 136.23(10) 3_565 1_455
C1 K2 K1 51.54(9) 2_665 1_455
C1 K2 K1 94.31(12) . 1_455
C1 K2 K1 119.96(11) 3_565 1_455
N1 K2 K1 140.22(10) 7_676 1_445
N1 K2 K1 41.69(8) 8_456 1_445
N1 K2 K1 90.48(8) 9_656 1_445
N1 K2 K1 89.38(8) 2_665 1_445
N1 K2 K1 136.23(10) . 1_445
N1 K2 K1 41.88(8) 3_565 1_445
C1 K2 K1 94.31(12) 2_665 1_445
C1 K2 K1 119.96(11) . 1_445
C1 K2 K1 51.54(9) 3_565 1_445
K1 K2 K1 119.957(2) 1_455 1_445
N1 K2 K2 42.46(10) 7_676 7_676
N1 K2 K2 140.94(10) 8_456 7_676
N1 K2 K2 91.25(8) 9_656 7_676
N1 K2 K2 88.72(8) 2_665 7_676
N1 K2 K2 40.99(10) . 7_676
N1 K2 K2 135.30(11) 3_565 7_676
C1 K2 K2 82.97(12) 2_665 7_676
C1 K2 K2 56.88(11) . 7_676
C1 K2 K2 125.05(12) 3_565 7_676
K1 K2 K2 59.978(1) 1_455 7_676
K1 K2 K2 176.42(8) 1_445 7_676
C1 Ag1 C1 179.7(3) . 6_566
C1 Ag1 O1 110.67(19) . 3_565
C1 Ag1 O1 69.2(2) 6_566 3_565
C1 Ag1 O1 69.19(19) . .
C1 Ag1 O1 110.67(19) 6_566 .
O1 Ag1 O1 117.2(3) 3_565 .
Ag1 O1 Ag1 122.8(3) 2_665 .
Ag1 O1 H1A 106.8 2_665 .
Ag1 O1 H1A 106.8 . .
C1 N1 K2 138.1(5) . 7_676
C1 N1 K1 110.7(4) . .
K2 N1 K1 97.38(15) 7_676 .
C1 N1 K2 110.5(4) . .
K2 N1 K2 96.56(13) 7_676 .
K1 N1 K2 95.53(14) . .
N1 C1 Ag1 174.5(6) . .
N1 C1 K1 51.1(3) . .
Ag1 C1 K1 124.6(3) . .
N1 C1 K2 51.4(3) . .
Ag1 C1 K2 126.0(2) . .
K1 C1 K2 76.19(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 N1 2.863(4) 9_656
K1 N1 2.863(4) 3_675
K1 N1 2.863(4) 7_776
K1 N1 2.863(4) .
K1 N1 2.863(4) 8_566
K1 N1 2.863(4) 2_765
K1 C1 3.443(6) 9_656
K1 C1 3.443(6) 3_675
K1 C1 3.443(6) 7_776
K1 C1 3.443(6) 8_566
K1 C1 3.443(6) 2_765
K1 C1 3.443(6) .
K2 N1 2.820(5) 7_676
K2 N1 2.820(5) 8_456
K2 N1 2.820(5) 9_656
K2 N1 2.903(5) 2_665
K2 N1 2.903(5) .
K2 N1 2.903(5) 3_565
K2 C1 3.477(6) 2_665
K2 C1 3.477(6) .
K2 C1 3.477(6) 3_565
Ag1 C1 2.053(6) .
Ag1 C1 2.053(6) 6_566
Ag1 O1 2.084(3) 3_565
Ag1 O1 2.084(3) .
O1 Ag1 2.084(3) 2_665
O1 H1A 0.8555 .
N1 C1 1.151(7) .
N1 K2 2.820(5) 7_676
