#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/30/2203000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2203000
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Ma, Ji-Long'
'Qiu, Xiao-Yang'
'Shao, Si-Chang'
'Yang, Song'
'Sun, Lin'
_publ_section_title
;
 catena-Poly[[silver(I)-μ-1,4-diaminobutane-κ²N:N']
 hexafluoroarsenate]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1048
_journal_page_last               m1049
_journal_paper_doi               10.1107/S1600536803023298
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ag (C4 H12 N2)] (As F6)'
_chemical_formula_moiety         'C4 H12 Ag N2 1+, As F6 1-'
_chemical_formula_sum            'C4 H12 Ag As F6 N2'
_chemical_formula_weight         384.95
_chemical_name_systematic
;
catena-Poly[[silver(I)-μ-1,4-diaminobutane-κ²N:N'] hexafluoroarsenate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 105.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.806(2)
_cell_length_b                   10.371(2)
_cell_length_c                   13.234(3)
_cell_measurement_reflns_used    4450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.82
_cell_volume                     1031.2(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4479
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.191
_exptl_absorpt_correction_T_max  0.366
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0714P)²+0.904P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                1757
_reflns_number_total             2025
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww6121.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.904P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.904P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203000
_cod_database_fobs_code          2203000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ag1 0.02673(6) 0.81308(4) 0.63370(3) 0.03993(19) Uani d . 1 . . Ag
As1 0.24632(7) 0.84928(6) 0.37684(4) 0.0340(2) Uani d . 1 . . As
F1 0.1244(9) 0.7787(9) 0.2684(5) 0.150(4) Uani d . 1 . . F
F2 0.3581(11) 0.9251(11) 0.4843(5) 0.204(6) Uani d . 1 . . F
F3 0.2474(8) 0.7193(6) 0.4514(6) 0.140(3) Uani d . 1 . . F
F4 0.4356(7) 0.8061(6) 0.3488(5) 0.115(3) Uani d . 1 . . F
F5 0.2458(8) 0.9844(5) 0.3057(5) 0.104(2) Uani d . 1 . . F
F6 0.0522(6) 0.8927(5) 0.4040(5) 0.0861(16) Uani d . 1 . . F
N1 -0.2426(6) 0.7491(5) 0.5761(4) 0.0413(11) Uani d . 1 . . N
H1C -0.2878 0.7435 0.6317 0.050 Uiso calc R 1 . . H
H1D -0.3030 0.8121 0.5346 0.050 Uiso calc R 1 . . H
H2C -0.133(10) 0.685(7) 0.230(6) 0.06(2) Uiso d . 1 . . H
N2 -0.2065(7) 0.6210(6) 0.1961(5) 0.0469(13) Uani d . 1 . . N
H2D -0.170(9) 0.604(7) 0.146(6) 0.045(19) Uiso d . 1 . . H
C1 -0.2850(8) 0.6274(6) 0.5174(5) 0.0395(13) Uani d . 1 . . C
H1A -0.4116 0.6172 0.4916 0.080 Uiso d R 1 . . H
H1B -0.2389 0.5564 0.5632 0.080 Uiso d R 1 . . H
C2 -0.2020(7) 0.6269(6) 0.4253(5) 0.0379(12) Uani d . 1 . . C
H2A -0.0750 0.6211 0.4518 0.080 Uiso d R 1 . . H
H2B -0.2297 0.7067 0.3876 0.080 Uiso d R 1 . . H
C3 -0.2694(8) 0.5163(6) 0.3505(5) 0.0412(13) Uani d . 1 . . C
H3A -0.3952 0.5261 0.3203 0.080 Uiso d R 1 . . H
H3B -0.2505 0.4373 0.3898 0.080 Uiso d R 1 . . H
C4 -0.1794(8) 0.5072(7) 0.2640(5) 0.0475(15) Uani d . 1 . . C
H4A -0.0541 0.4950 0.2943 0.080 Uiso d R 1 . . H
H4B -0.2239 0.4327 0.2219 0.080 Uiso d R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.0423(3) 0.0427(3) 0.0325(3) 0.00143(17) 0.0064(2) -0.00528(17)
As1 0.0327(3) 0.0383(4) 0.0307(3) -0.0002(2) 0.0083(2) 0.0040(2)
F1 0.144(6) 0.232(9) 0.093(5) -0.111(6) 0.062(4) -0.103(6)
F2 0.201(8) 0.360(14) 0.066(4) -0.208(9) 0.060(5) -0.083(6)
F3 0.123(5) 0.121(5) 0.223(8) 0.069(4) 0.125(6) 0.125(6)
F4 0.071(3) 0.141(6) 0.160(6) 0.063(3) 0.079(4) 0.098(5)
F5 0.118(4) 0.073(3) 0.154(6) 0.027(3) 0.092(4) 0.057(3)
F6 0.074(3) 0.087(3) 0.120(4) 0.035(3) 0.064(3) 0.041(3)
N1 0.041(3) 0.046(3) 0.037(3) 0.003(2) 0.010(2) -0.005(2)
N2 0.041(3) 0.066(4) 0.034(3) -0.002(3) 0.010(2) -0.003(3)
C1 0.037(3) 0.041(3) 0.037(3) -0.001(2) 0.006(2) 0.000(3)
C2 0.031(3) 0.041(3) 0.042(3) -0.003(2) 0.010(2) -0.002(3)
C3 0.046(3) 0.040(3) 0.033(3) -0.002(2) 0.003(2) 0.003(2)
C4 0.049(3) 0.051(4) 0.040(3) 0.008(3) 0.007(3) -0.007(3)
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Ag1 N1 4_676 . 178.0(2)
F2 As1 F1 . . 176.8(5)
F2 As1 F3 . . 87.7(5)
F1 As1 F3 . . 93.7(5)
F2 As1 F4 . . 91.5(4)
F1 As1 F4 . . 91.4(4)
F3 As1 F4 . . 93.0(2)
F2 As1 F5 . . 90.3(5)
F1 As1 F5 . . 88.3(4)
F3 As1 F5 . . 177.7(4)
F4 As1 F5 . . 88.1(2)
F2 As1 F6 . . 89.1(4)
F1 As1 F6 . . 88.0(3)
F3 As1 F6 . . 87.2(2)
F4 As1 F6 . . 179.3(3)
F5 As1 F6 . . 91.7(2)
C1 N1 Ag1 . . 120.8(4)
C1 N1 H1C . . 107.1
Ag1 N1 H1C . . 107.1
C1 N1 H1D . . 107.1
Ag1 N1 H1D . . 107.1
H1C N1 H1D . . 106.8
C4 N2 Ag1 . 4_575 117.3(4)
C4 N2 H2C . . 109(5)
Ag1 N2 H2C 4_575 . 112(5)
C4 N2 H2D . . 108(5)
Ag1 N2 H2D 4_575 . 106(5)
H2C N2 H2D . . 104(7)
N1 C1 C2 . . 109.9(5)
N1 C1 H1A . . 110.2
C2 C1 H1A . . 109.6
N1 C1 H1B . . 109.4
C2 C1 H1B . . 109.6
H1A C1 H1B . . 108.2
C3 C2 C1 . . 112.2(5)
C3 C2 H2A . . 109.4
C1 C2 H2A . . 109.2
C3 C2 H2B . . 108.9
C1 C2 H2B . . 109.1
H2A C2 H2B . . 108.0
C4 C3 C2 . . 113.3(5)
C4 C3 H3A . . 109.1
C2 C3 H3A . . 109.1
C4 C3 H3B . . 108.9
C2 C3 H3B . . 108.5
H3A C3 H3B . . 107.8
N2 C4 C3 . . 113.5(5)
N2 C4 H4A . . 108.9
C3 C4 H4A . . 108.9
N2 C4 H4B . . 108.9
C3 C4 H4B . . 108.8
H4A C4 H4B . . 107.7
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 4_676 2.134(6) ?
Ag1 N1 . 2.138(5) ?
As1 F2 . 1.652(6) ?
As1 F1 . 1.662(5) ?
As1 F3 . 1.669(5) ?
As1 F4 . 1.679(4) ?
As1 F5 . 1.687(5) ?
As1 F6 . 1.710(4) ?
N1 C1 . 1.472(8) ?
N1 H1C . 0.9000 ?
N1 H1D . 0.9000 ?
N2 C4 . 1.463(9) ?
N2 Ag1 4_575 2.134(6) ?
N2 H2C . 0.91(8) ?
N2 H2D . 0.81(7) ?
C1 C2 . 1.527(8) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C2 C3 . 1.513(8) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C3 C4 . 1.500(9) ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2C F1 . 0.91(8) 2.17(8) 2.987(8) 150(7)
N1 H1C F1 4_576 0.90 2.11 3.012(7) 175
N2 H2D F2 4_575 0.81(7) 2.23(7) 3.018(8) 165(6)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
N2 Ag1 N1 C1 4_676 -140(6)
Ag1 N1 C1 C2 . -53.7(6)
N1 C1 C2 C3 . -169.2(5)
C1 C2 C3 C4 . -175.4(5)
Ag1 N2 C4 C3 4_575 -50.6(7)
C2 C3 C4 N2 . -61.6(7)
