#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:06:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179613 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/77/4507734.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_4507734
loop_
_publ_author_name
'Yang, Jü-Hua'
'Wu, Xin-Yi'
'He, Run-Tian'
'Ren, Zhi-Gang'
'Li, Hong-Xi'
'Wang, Hui-Fang'
'Lang, Jian-Ping'
_publ_section_title
;
 Degradation versus Expansion of the AgX Frameworks: Formation of
 Oligomeric and Polymeric Silver Complexes from Reactions of Bulk AgX
 withN,N-Bis(diphenylphosphanylmethyl)-2-aminopyridine
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2124
_journal_paper_doi               10.1021/cg4002048
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C31 H28 Ag Cl N2 P2'
_chemical_formula_sum            'C31 H28 Ag Cl N2 P2'
_chemical_formula_weight         633.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.415(4)
_cell_length_b                   13.369(3)
_cell_length_c                   20.967(4)
_cell_measurement_reflns_used    16710
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.0476
_cell_volume                     5722(2)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21464
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.7672
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0260P)²+4.7888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                5764
_reflns_number_total             6514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4002048_si_002.cif
_cod_data_source_block           2
_cod_database_code               4507734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Ag1 Ag 0.273639(13) 0.614493(18) 0.555800(12) 0.03654(9) Uani 1 1 d .
Cl1 Cl 0.31707(5) 0.56202(7) 0.45076(4) 0.0495(2) Uani 1 1 d .
P1 P 0.32195(4) 0.54133(6) 0.65023(4) 0.03077(19) Uani 1 1 d .
P2 P 0.32808(4) 0.20843(6) 0.54833(4) 0.03057(19) Uani 1 1 d .
N1 N 0.15647(16) 0.4208(2) 0.62017(15) 0.0476(8) Uani 1 1 d .
N2 N 0.26453(13) 0.3719(2) 0.59959(13) 0.0356(6) Uani 1 1 d .
C1 C 0.19946(17) 0.3760(2) 0.58078(17) 0.0355(7) Uani 1 1 d .
C2 C 0.17986(19) 0.3331(3) 0.52364(18) 0.0474(9) Uani 1 1 d .
H2 H 0.2105 0.3019 0.4967 0.057 Uiso 1 1 calc R
C3 C 0.1153(2) 0.3370(4) 0.5075(2) 0.0684(13) Uani 1 1 d .
H3 H 0.1013 0.3080 0.4690 0.082 Uiso 1 1 calc R
C4 C 0.0706(2) 0.3826(4) 0.5464(2) 0.0704(13) Uani 1 1 d .
H4 H 0.0260 0.3853 0.5355 0.085 Uiso 1 1 calc R
C5 C 0.0930(2) 0.4243(3) 0.6019(2) 0.0590(11) Uani 1 1 d .
H5 H 0.0628 0.4569 0.6286 0.071 Uiso 1 1 calc R
C6 C 0.28484(17) 0.4147(2) 0.66004(16) 0.0365(8) Uani 1 1 d .
H6A H 0.3168 0.3702 0.6802 0.044 Uiso 1 1 calc R
H6B H 0.2468 0.4196 0.6883 0.044 Uiso 1 1 calc R
C7 C 0.31441(17) 0.3458(2) 0.55319(15) 0.0343(7) Uani 1 1 d .
H7A H 0.3556 0.3787 0.5648 0.041 Uiso 1 1 calc R
H7B H 0.3012 0.3707 0.5112 0.041 Uiso 1 1 calc R
C8 C 0.40933(16) 0.5137(2) 0.64935(15) 0.0328(7) Uani 1 1 d .
C9 C 0.44109(18) 0.4746(3) 0.70212(16) 0.0446(9) Uani 1 1 d .
H9 H 0.4181 0.4673 0.7407 0.054 Uiso 1 1 calc R
C10 C 0.50626(19) 0.4463(3) 0.69880(18) 0.0511(10) Uani 1 1 d .
H10 H 0.5272 0.4205 0.7352 0.061 Uiso 1 1 calc R
C11 C 0.54062(19) 0.4557(3) 0.64270(18) 0.0485(9) Uani 1 1 d .
H11 H 0.5847 0.4358 0.6405 0.058 Uiso 1 1 calc R
C12 C 0.50990(18) 0.4942(3) 0.59014(18) 0.0468(9) Uani 1 1 d .
H12 H 0.5332 0.5006 0.5517 0.056 Uiso 1 1 calc R
C13 C 0.44500(18) 0.5238(3) 0.59278(16) 0.0415(8) Uani 1 1 d .
H13 H 0.4248 0.5509 0.5564 0.050 Uiso 1 1 calc R
C14 C 0.30975(17) 0.6043(2) 0.72640(15) 0.0344(7) Uani 1 1 d .
C15 C 0.3274(2) 0.7047(3) 0.72891(18) 0.0489(9) Uani 1 1 d .
H15 H 0.3463 0.7354 0.6931 0.059 Uiso 1 1 calc R
C16 C 0.3171(3) 0.7597(3) 0.7841(2) 0.0638(12) Uani 1 1 d .
H16 H 0.3298 0.8273 0.7855 0.077 Uiso 1 1 calc R
C17 C 0.2891(3) 0.7172(4) 0.8360(2) 0.0694(14) Uani 1 1 d .
H17 H 0.2822 0.7553 0.8730 0.083 Uiso 1 1 calc R
C18 C 0.2708(3) 0.6182(4) 0.8345(2) 0.0698(14) Uani 1 1 d .
H18 H 0.2513 0.5888 0.8706 0.084 Uiso 1 1 calc R
C19 C 0.2811(2) 0.5617(3) 0.77988(17) 0.0524(10) Uani 1 1 d .
H19 H 0.2686 0.4941 0.7791 0.063 Uiso 1 1 calc R
C20 C 0.38971(17) 0.1895(2) 0.61016(16) 0.0342(7) Uani 1 1 d .
C21 C 0.3678(2) 0.1632(3) 0.67047(17) 0.0454(9) Uani 1 1 d .
H21 H 0.3229 0.1527 0.6778 0.054 Uiso 1 1 calc R
C22 C 0.4122(2) 0.1524(3) 0.7198(2) 0.0611(12) Uani 1 1 d .
H22 H 0.3971 0.1346 0.7606 0.073 Uiso 1 1 calc R
C23 C 0.4774(2) 0.1671(3) 0.7101(2) 0.0604(11) Uani 1 1 d .
H23 H 0.5071 0.1596 0.7440 0.073 Uiso 1 1 calc R
C24 C 0.4998(2) 0.1930(3) 0.6500(2) 0.0585(11) Uani 1 1 d .
H24 H 0.5448 0.2030 0.6431 0.070 Uiso 1 1 calc R
C25 C 0.45624(19) 0.2043(3) 0.60033(18) 0.0474(9) Uani 1 1 d .
H25 H 0.4716 0.2222 0.5596 0.057 Uiso 1 1 calc R
C26 C 0.37135(17) 0.1947(2) 0.47267(15) 0.0345(7) Uani 1 1 d .
C27 C 0.4039(2) 0.2732(3) 0.44299(17) 0.0491(10) Uani 1 1 d .
H27 H 0.4057 0.3363 0.4627 0.059 Uiso 1 1 calc R
C28 C 0.4339(2) 0.2584(3) 0.38438(18) 0.0594(11) Uani 1 1 d .
H28 H 0.4561 0.3114 0.3644 0.071 Uiso 1 1 calc R
C29 C 0.4308(2) 0.1666(3) 0.35585(19) 0.0591(11) Uani 1 1 d .
H29 H 0.4513 0.1567 0.3162 0.071 Uiso 1 1 calc R
C30 C 0.3987(2) 0.0893(3) 0.3842(2) 0.0622(12) Uani 1 1 d .
H30 H 0.3969 0.0265 0.3641 0.075 Uiso 1 1 calc R
C31 C 0.3684(2) 0.1031(3) 0.44288(17) 0.0472(9) Uani 1 1 d .
H31 H 0.3459 0.0498 0.4623 0.057 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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
P1 Ag1 P2 127.57(3) . 8_665
P1 Ag1 Cl1 117.88(3) . .
P2 Ag1 Cl1 113.26(3) 8_665 .
C8 P1 C14 103.67(15) . .
C8 P1 C6 102.40(15) . .
C14 P1 C6 105.48(15) . .
C8 P1 Ag1 118.23(11) . .
C14 P1 Ag1 118.36(10) . .
C6 P1 Ag1 106.95(11) . .
C20 P2 C26 105.66(16) . .
C20 P2 C7 101.65(15) . .
C26 P2 C7 102.70(15) . .
C20 P2 Ag1 118.12(11) . 8_655
C26 P2 Ag1 114.66(11) . 8_655
C7 P2 Ag1 112.21(11) . 8_655
C1 N1 C5 117.8(3) . .
C1 N2 C7 119.4(3) . .
C1 N2 C6 120.4(3) . .
C7 N2 C6 118.7(3) . .
N1 C1 N2 117.9(3) . .
N1 C1 C2 121.7(3) . .
N2 C1 C2 120.3(3) . .
C3 C2 C1 118.5(4) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 121.0(4) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 117.7(4) . .
C5 C4 H4 121.1 . .
C3 C4 H4 121.1 . .
N1 C5 C4 123.2(4) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N2 C6 P1 112.2(2) . .
N2 C6 H6A 109.2 . .
P1 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
P1 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N2 C7 P2 112.3(2) . .
N2 C7 H7A 109.1 . .
P2 C7 H7A 109.1 . .
N2 C7 H7B 109.1 . .
P2 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
C9 C8 C13 118.1(3) . .
C9 C8 P1 121.8(3) . .
C13 C8 P1 119.9(3) . .
C8 C9 C10 120.8(3) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 120.5(4) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 119.3(4) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 C13 120.9(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C8 120.3(3) . .
C12 C13 H13 119.8 . .
C8 C13 H13 119.8 . .
C19 C14 C15 118.3(3) . .
C19 C14 P1 125.2(3) . .
C15 C14 P1 116.3(3) . .
C16 C15 C14 120.3(4) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C15 120.7(4) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 120.1(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C19 120.0(4) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C14 C19 C18 120.5(4) . .
C14 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C21 C20 C25 119.1(3) . .
C21 C20 P2 117.5(3) . .
C25 C20 P2 123.3(3) . .
C22 C21 C20 119.9(4) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C21 120.9(4) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 119.7(4) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C25 C24 C23 120.2(4) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C20 120.2(4) . .
C24 C25 H25 119.9 . .
C20 C25 H25 119.9 . .
C31 C26 C27 119.3(3) . .
C31 C26 P2 117.6(3) . .
C27 C26 P2 123.0(3) . .
C28 C27 C26 120.0(4) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 119.7(4) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C30 C29 C28 120.8(4) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 120.0(4) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C26 C31 C30 120.1(4) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.4186(9) .
Ag1 P2 2.4319(10) 8_665
Ag1 Cl1 2.4756(10) .
P1 C8 1.822(3) .
P1 C14 1.822(3) .
P1 C6 1.865(3) .
P2 C20 1.824(3) .
P2 C26 1.825(3) .
P2 C7 1.860(3) .
P2 Ag1 2.4319(10) 8_655
N1 C1 1.346(4) .
N1 C5 1.352(5) .
N2 C1 1.387(4) .
N2 C7 1.451(4) .
N2 C6 1.451(4) .
C1 C2 1.388(5) .
C2 C3 1.362(6) .
C2 H2 0.9400 .
C3 C4 1.369(6) .
C3 H3 0.9400 .
C4 C5 1.368(6) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 C9 1.384(4) .
C8 C13 1.398(5) .
C9 C10 1.385(5) .
C9 H9 0.9400 .
C10 C11 1.375(5) .
C10 H10 0.9400 .
C11 C12 1.369(5) .
C11 H11 0.9400 .
C12 C13 1.384(5) .
C12 H12 0.9400 .
C13 H13 0.9400 .
C14 C19 1.386(5) .
C14 C15 1.391(5) .
C15 C16 1.387(5) .
C15 H15 0.9400 .
C16 C17 1.354(7) .
C16 H16 0.9400 .
C17 C18 1.375(6) .
C17 H17 0.9400 .
C18 C19 1.389(5) .
C18 H18 0.9400 .
C19 H19 0.9400 .
C20 C21 1.387(5) .
C20 C25 1.388(5) .
C21 C22 1.382(5) .
C21 H21 0.9400 .
C22 C23 1.362(6) .
C22 H22 0.9400 .
C23 C24 1.384(6) .
C23 H23 0.9400 .
C24 C25 1.378(5) .
C24 H24 0.9400 .
C25 H25 0.9400 .
C26 C31 1.375(5) .
C26 C27 1.390(5) .
C27 C28 1.386(5) .
C27 H27 0.9400 .
C28 C29 1.367(6) .
C28 H28 0.9400 .
C29 C30 1.362(6) .
C29 H29 0.9400 .
C30 C31 1.388(5) .
C30 H30 0.9400 .
C31 H31 0.9400 .
