#------------------------------------------------------------------------------
#$Date: 2016-06-17 01:44:05 +0300 (Fri, 17 Jun 2016) $
#$Revision: 183564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/50/4125034.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_4125034
loop_
_publ_author_name
'Hill, Joshua A.'
'Thompson, Amber L.'
'Goodwin, Andrew L.'
_publ_section_title
;
 Dicyanometallates as Model Extended Frameworks.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5886
_journal_page_last               5896
_journal_paper_doi               10.1021/jacs.5b13446
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C10 Ag5 Cd2 N10, C16 H36 N'
_chemical_formula_sum            'C26 H36 Ag5 Cd2 N11'
_chemical_formula_weight         1266.79
_chemical_name_systematic
;
tetra(n-butylammonium) cadmium dicyanoargentate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2015-12-03
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 106.0823(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2798(2)
_cell_length_b                   13.9248(2)
_cell_length_c                   18.0439(2)
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3930.35(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_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      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43299
_diffrn_reflns_theta_full        26.915
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         5.214
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4459
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.0011515
_refine_ls_shift/su_mean         0.0000674
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² +11.22P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0504
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0504
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4095
_reflns_number_total             4459
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0251
_oxford_refine_ls_scale          0.11288(2)
_oxford_reflns_number_all        4459
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 019jah12
_cod_data_source_file            ja5b13446_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125033--4125042.cif.
;
_cod_original_sg_symbol_H-M      'C  2/c  '
_cod_database_code               4125034
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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
Cd1 Cd 0.188556(10) 0.298112(12) 0.158345(9) 0.0170 1.0000 Uani . .
N2 N 0.23377(14) 0.36799(16) 0.27650(12) 0.0269 1.0000 Uani . .
C3 C 0.24464(17) 0.40816(19) 0.33350(15) 0.0270 1.0000 Uani . .
Ag4 Ag 0.250969(13) 0.491617(15) 0.429726(11) 0.0288 1.0000 Uani . .
Ag5 Ag 0.072053(13) 0.525199(15) 0.323047(13) 0.0324 1.0000 Uani . .
C6 C -0.01142(18) 0.4244(2) 0.34436(17) 0.0344 1.0000 Uani . .
N1 N -0.06325(15) 0.37263(19) 0.35076(15) 0.0380 1.0000 Uani . .
C8 C 0.15006(16) 0.63636(19) 0.30805(16) 0.0283 1.0000 Uani . .
N9 N 0.19735(14) 0.69592(16) 0.30678(14) 0.0288 1.0000 Uani . .
C10 C 0.24325(18) 0.5706(2) 0.52439(15) 0.0284 1.0000 Uani . .
N11 N 0.23361(15) 0.61587(17) 0.57412(13) 0.0306 1.0000 Uani . .
N12 N 0.11421(14) 0.16754(16) 0.09809(13) 0.0268 1.0000 Uani . .
C13 C 0.07535(17) 0.10636(19) 0.06337(15) 0.0277 1.0000 Uani . .
Ag14 Ag 0.0000 0.0000 0.0000 0.0279 1.0000 Uani S .
N15 N 0.5000 0.4491(2) 0.2500 0.0222 1.0000 Uani S T
C16 C 0.56145(17) 0.51123(19) 0.31028(15) 0.0256 1.0000 Uani . .
C17 C 0.61279(19) 0.5848(2) 0.27958(16) 0.0339 1.0000 Uani . U
C18 C 0.6770(2) 0.6361(2) 0.34504(18) 0.0377 1.0000 Uani . U
C19 C 0.6399(3) 0.6924(3) 0.3983(3) 0.0711 1.0000 Uani . U
C20 C 0.44801(16) 0.38731(19) 0.29017(15) 0.0254 1.0000 Uani . .
C21 C 0.49609(18) 0.3113(2) 0.34573(16) 0.0300 1.0000 Uani . .
C22 C 0.43704(19) 0.2682(2) 0.38909(16) 0.0337 1.0000 Uani . .
C23 C 0.4769(3) 0.1845(2) 0.44058(19) 0.0453 1.0000 Uani . .
H161 H 0.6008 0.4662 0.3452 0.0301 1.0000 Uiso R .
H162 H 0.5267 0.5458 0.3388 0.0304 1.0000 Uiso R .
H171 H 0.6428 0.5551 0.2465 0.0391 1.0000 Uiso R .
H172 H 0.5737 0.6318 0.2496 0.0391 1.0000 Uiso R .
H181 H 0.7095 0.6794 0.3227 0.0439 1.0000 Uiso R .
H182 H 0.7154 0.5891 0.3744 0.0442 1.0000 Uiso R .
H191 H 0.6842 0.7273 0.4338 0.1020 1.0000 Uiso R .
H192 H 0.5981 0.7358 0.3684 0.1014 1.0000 Uiso R .
H193 H 0.6130 0.6475 0.4262 0.1019 1.0000 Uiso R .
H201 H 0.4208 0.4298 0.3186 0.0289 1.0000 Uiso R .
H202 H 0.4035 0.3568 0.2504 0.0294 1.0000 Uiso R .
H211 H 0.5461 0.3415 0.3821 0.0351 1.0000 Uiso R .
H212 H 0.5146 0.2618 0.3169 0.0354 1.0000 Uiso R .
H221 H 0.4222 0.3189 0.4211 0.0382 1.0000 Uiso R .
H222 H 0.3863 0.2460 0.3516 0.0377 1.0000 Uiso R .
H231 H 0.4370 0.1624 0.4685 0.0659 1.0000 Uiso R .
H232 H 0.5318 0.2021 0.4762 0.0665 1.0000 Uiso R .
H233 H 0.4865 0.1318 0.4087 0.0660 1.0000 Uiso R .
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
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'
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'
Cd -0.8075 1.2024 19.2214 0.5946 17.6444 6.9089 4.4610 24.7008 1.6029 87.4825
5.0694 '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'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 '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
N9 7_545 Cd1 N1 5_555 163.12(10) yes
N9 7_545 Cd1 N11 6_564 97.32(9) yes
N1 5_555 Cd1 N11 6_564 99.57(10) yes
N9 7_545 Cd1 N2 . 88.91(8) yes
N1 5_555 Cd1 N2 . 85.56(8) yes
N11 6_564 Cd1 N2 . 109.25(9) yes
N9 7_545 Cd1 N12 . 85.33(8) yes
N1 5_555 Cd1 N12 . 88.98(8) yes
N11 6_564 Cd1 N12 . 109.66(8) yes
N2 . Cd1 N12 . 141.09(8) yes
Cd1 . N2 C3 . 170.0(2) yes
N2 . C3 Ag4 . 172.6(2) yes
C3 . Ag4 Ag5 . 74.90(7) yes
C3 . Ag4 C10 . 173.59(11) yes
Ag5 . Ag4 C10 . 100.03(8) yes
Ag4 . Ag5 Ag5 5_555 158.571(13) yes
Ag4 . Ag5 C6 . 109.96(8) yes
Ag5 5_555 Ag5 C6 . 76.64(8) yes
Ag4 . Ag5 C8 . 71.55(7) yes
Ag5 5_555 Ag5 C8 . 104.11(7) yes
C6 . Ag5 C8 . 173.96(12) yes
Ag5 . C6 N1 . 173.6(3) yes
Cd1 5_555 N1 C6 . 164.7(2) yes
Ag5 . C8 N9 . 173.5(2) yes
Cd1 7_555 N9 C8 . 162.3(2) yes
Ag4 . C10 N11 . 175.5(2) yes
Cd1 6_565 N11 C10 . 169.0(2) yes
Cd1 . N12 C13 . 175.1(2) yes
N12 . C13 Ag14 . 177.2(2) yes
C13 . Ag14 C13 2_555 179.994 yes
C16 5_655 N15 C20 5_655 108.77(14) yes
C16 5_655 N15 C16 . 111.0(3) yes
C20 5_655 N15 C16 . 108.56(14) yes
C16 5_655 N15 C20 . 108.56(14) yes
C20 5_655 N15 C20 . 111.2(3) yes
C16 . N15 C20 . 108.77(14) yes
N15 . C16 C17 . 116.1(2) yes
N15 . C16 H161 . 106.0 no
C17 . C16 H161 . 109.6 no
N15 . C16 H162 . 106.8 no
C17 . C16 H162 . 108.2 no
H161 . C16 H162 . 109.9 no
C16 . C17 C18 . 111.3(2) yes
C16 . C17 H171 . 111.1 no
C18 . C17 H171 . 109.0 no
C16 . C17 H172 . 108.4 no
C18 . C17 H172 . 108.7 no
H171 . C17 H172 . 108.2 no
C17 . C18 C19 . 115.6(3) yes
C17 . C18 H181 . 107.9 no
C19 . C18 H181 . 108.1 no
C17 . C18 H182 . 108.1 no
C19 . C18 H182 . 108.8 no
H181 . C18 H182 . 108.1 no
C18 . C19 H191 . 109.6 no
C18 . C19 H192 . 108.6 no
H191 . C19 H192 . 110.1 no
C18 . C19 H193 . 108.4 no
H191 . C19 H193 . 110.0 no
H192 . C19 H193 . 110.0 no
N15 . C20 C21 . 117.1(2) yes
N15 . C20 H201 . 107.6 no
C21 . C20 H201 . 107.7 no
N15 . C20 H202 . 107.3 no
C21 . C20 H202 . 109.2 no
H201 . C20 H202 . 107.7 no
C20 . C21 C22 . 109.3(2) yes
C20 . C21 H211 . 108.8 no
C22 . C21 H211 . 110.4 no
C20 . C21 H212 . 108.9 no
C22 . C21 H212 . 109.5 no
H211 . C21 H212 . 109.9 no
C21 . C22 C23 . 113.2(3) yes
C21 . C22 H221 . 108.2 no
C23 . C22 H221 . 108.9 no
C21 . C22 H222 . 107.9 no
C23 . C22 H222 . 108.8 no
H221 . C22 H222 . 109.8 no
C22 . C23 H231 . 109.0 no
C22 . C23 H232 . 111.6 no
H231 . C23 H232 . 110.9 no
C22 . C23 H233 . 109.2 no
H231 . C23 H233 . 107.9 no
H232 . C23 H233 . 108.2 no
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
Cd1 N9 7_545 2.285(2) yes
Cd1 N1 5_555 2.254(2) yes
Cd1 N11 6_564 2.214(2) yes
Cd1 N2 . 2.273(2) yes
Cd1 N12 . 2.286(2) yes
N2 C3 . 1.141(3) yes
C3 Ag4 . 2.068(3) yes
Ag4 Ag5 . 3.0499(3) yes
Ag4 C10 . 2.065(3) yes
Ag5 Ag5 5_555 3.0044(4) yes
Ag5 C6 . 2.063(3) yes
Ag5 C8 . 2.067(3) yes
C6 N1 . 1.140(4) yes
C8 N9 . 1.136(3) yes
C10 N11 . 1.142(3) yes
N12 C13 . 1.140(3) yes
C13 Ag14 . 2.056(3) yes
N15 C16 5_655 1.526(3) yes
N15 C20 5_655 1.524(3) yes
N15 C16 . 1.526(3) yes
N15 C20 . 1.524(3) yes
C16 C17 . 1.521(4) yes
C16 H161 . 0.988 no
C16 H162 . 0.988 no
C17 C18 . 1.522(4) yes
C17 H171 . 0.964 no
C17 H172 . 0.966 no
C18 C19 . 1.492(5) yes
C18 H181 . 0.961 no
C18 H182 . 0.958 no
C19 H191 . 0.955 no
C19 H192 . 0.958 no
C19 H193 . 0.979 no
C20 C21 . 1.517(4) yes
C20 H201 . 0.967 no
C20 H202 . 0.965 no
C21 C22 . 1.521(4) yes
C21 H211 . 0.986 no
C21 H212 . 0.962 no
C22 C23 . 1.520(4) yes
C22 H221 . 0.984 no
C22 H222 . 0.962 no
C23 H231 . 0.975 no
C23 H232 . 0.976 no
C23 H233 . 0.972 no
