#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:06:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179613 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/77/4507735.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_4507735
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 Br N2 P2'
_chemical_formula_sum            'C31 H28 Ag Br N2 P2'
_chemical_formula_weight         678.27
_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                   20.619(4)
_cell_length_b                   13.453(3)
_cell_length_c                   21.059(4)
_cell_measurement_reflns_used    26769
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4788
_cell_measurement_theta_min      3.0285
_cell_volume                     5842(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31687
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.6685
_exptl_absorpt_correction_T_min  0.3532
_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    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0559
_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)+(0.0334P)²+2.4646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                5914
_reflns_number_total             6649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4002048_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        5841(2)
_cod_database_code               4507735
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 0.271296(14) 0.61048(2) 0.440851(14) 0.03896(10) Uani 1 1 d .
Br1 Br 0.31658(2) 0.55937(3) 0.55077(2) 0.04935(13) Uani 1 1 d .
P1 P 0.32059(5) 0.53697(7) 0.34790(5) 0.0334(2) Uani 1 1 d .
P2 P 0.32900(5) 0.20503(7) 0.44778(5) 0.0325(2) Uani 1 1 d .
N1 N 0.15792(17) 0.4170(3) 0.37762(18) 0.0501(9) Uani 1 1 d .
N2 N 0.26444(14) 0.3669(2) 0.39656(16) 0.0383(8) Uani 1 1 d .
C1 C 0.20008(18) 0.3723(3) 0.4165(2) 0.0382(9) Uani 1 1 d .
C2 C 0.1814(2) 0.3295(3) 0.4734(2) 0.0523(11) Uani 1 1 d .
H2 H 0.2120 0.2984 0.4998 0.063 Uiso 1 1 calc R
C3 C 0.1171(2) 0.3334(4) 0.4906(3) 0.0703(15) Uani 1 1 d .
H3 H 0.1033 0.3042 0.5288 0.084 Uiso 1 1 calc R
C4 C 0.0735(2) 0.3799(4) 0.4520(3) 0.0730(16) Uani 1 1 d .
H4 H 0.0294 0.3836 0.4632 0.088 Uiso 1 1 calc R
C5 C 0.0952(2) 0.4207(4) 0.3966(3) 0.0609(13) Uani 1 1 d .
H5 H 0.0650 0.4532 0.3703 0.073 Uiso 1 1 calc R
C6 C 0.28415(19) 0.4111(3) 0.33655(19) 0.0391(9) Uani 1 1 d .
H6A H 0.2463 0.4165 0.3086 0.047 Uiso 1 1 calc R
H6B H 0.3159 0.3676 0.3158 0.047 Uiso 1 1 calc R
C7 C 0.31443(18) 0.3407(3) 0.44210(17) 0.0352(8) Uani 1 1 d .
H7A H 0.3019 0.3658 0.4840 0.042 Uiso 1 1 calc R
H7B H 0.3550 0.3737 0.4300 0.042 Uiso 1 1 calc R
C8 C 0.30950(19) 0.6014(3) 0.27250(19) 0.0372(9) Uani 1 1 d .
C9 C 0.2823(3) 0.5614(4) 0.2188(2) 0.0606(13) Uani 1 1 d .
H9 H 0.2695 0.4943 0.2186 0.073 Uiso 1 1 calc R
C10 C 0.2735(3) 0.6188(4) 0.1645(3) 0.0813(18) Uani 1 1 d .
H10 H 0.2553 0.5901 0.1280 0.098 Uiso 1 1 calc R
C11 C 0.2910(3) 0.7166(4) 0.1641(3) 0.0736(16) Uani 1 1 d .
H11 H 0.2841 0.7555 0.1277 0.088 Uiso 1 1 calc R
C12 C 0.3188(3) 0.7579(4) 0.2169(3) 0.0656(14) Uani 1 1 d .
H12 H 0.3317 0.8249 0.2164 0.079 Uiso 1 1 calc R
C13 C 0.3279(2) 0.7010(3) 0.2713(2) 0.0528(11) Uani 1 1 d .
H13 H 0.3467 0.7299 0.3075 0.063 Uiso 1 1 calc R
C14 C 0.40734(17) 0.5092(3) 0.34925(17) 0.0353(8) Uani 1 1 d .
C15 C 0.43770(19) 0.4676(3) 0.2968(2) 0.0468(10) Uani 1 1 d .
H15 H 0.4145 0.4585 0.2589 0.056 Uiso 1 1 calc R
C16 C 0.5022(2) 0.4394(4) 0.3003(2) 0.0548(12) Uani 1 1 d .
H16 H 0.5226 0.4109 0.2648 0.066 Uiso 1 1 calc R
C17 C 0.5366(2) 0.4530(4) 0.3555(2) 0.0534(12) Uani 1 1 d .
H17 H 0.5805 0.4346 0.3574 0.064 Uiso 1 1 calc R
C18 C 0.5073(2) 0.4931(4) 0.4075(2) 0.0539(12) Uani 1 1 d .
H18 H 0.5308 0.5008 0.4454 0.065 Uiso 1 1 calc R
C19 C 0.44251(19) 0.5226(3) 0.4047(2) 0.0458(10) Uani 1 1 d .
H19 H 0.4227 0.5517 0.4404 0.055 Uiso 1 1 calc R
C20 C 0.37132(17) 0.1929(3) 0.52298(18) 0.0360(8) Uani 1 1 d .
C21 C 0.4030(2) 0.2715(3) 0.5528(2) 0.0520(11) Uani 1 1 d .
H21 H 0.4044 0.3341 0.5330 0.062 Uiso 1 1 calc R
C22 C 0.4326(2) 0.2585(4) 0.6114(2) 0.0627(13) Uani 1 1 d .
H22 H 0.4542 0.3118 0.6310 0.075 Uiso 1 1 calc R
C23 C 0.4302(2) 0.1674(4) 0.6406(2) 0.0663(14) Uani 1 1 d .
H23 H 0.4492 0.1586 0.6808 0.080 Uiso 1 1 calc R
C24 C 0.4001(2) 0.0895(4) 0.6112(2) 0.0638(14) Uani 1 1 d .
H24 H 0.4000 0.0268 0.6309 0.077 Uiso 1 1 calc R
C25 C 0.3700(2) 0.1012(3) 0.5533(2) 0.0509(11) Uani 1 1 d .
H25 H 0.3485 0.0472 0.5343 0.061 Uiso 1 1 calc R
C26 C 0.38985(18) 0.1861(3) 0.38652(18) 0.0364(8) Uani 1 1 d .
C27 C 0.4560(2) 0.1993(3) 0.3965(2) 0.0517(11) Uani 1 1 d .
H27 H 0.4714 0.2166 0.4370 0.062 Uiso 1 1 calc R
C28 C 0.4991(2) 0.1869(4) 0.3467(3) 0.0654(14) Uani 1 1 d .
H28 H 0.5437 0.1960 0.3537 0.079 Uiso 1 1 calc R
C29 C 0.4776(3) 0.1614(4) 0.2874(3) 0.0677(14) Uani 1 1 d .
H29 H 0.5073 0.1528 0.2540 0.081 Uiso 1 1 calc R
C30 C 0.4127(3) 0.1486(4) 0.2769(2) 0.0670(14) Uani 1 1 d .
H30 H 0.3978 0.1318 0.2361 0.080 Uiso 1 1 calc R
C31 C 0.3689(2) 0.1604(3) 0.3262(2) 0.0495(10) Uani 1 1 d .
H31 H 0.3244 0.1509 0.3186 0.059 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'
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'
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 128.32(4) . 8_665
P1 Ag1 Br1 117.63(3) . .
P2 Ag1 Br1 113.07(3) 8_665 .
C8 P1 C14 103.50(17) . .
C8 P1 C6 105.61(18) . .
C14 P1 C6 102.15(18) . .
C8 P1 Ag1 117.25(13) . .
C14 P1 Ag1 118.86(12) . .
C6 P1 Ag1 107.78(13) . .
C20 P2 C26 105.96(17) . .
C20 P2 C7 102.86(17) . .
C26 P2 C7 101.78(17) . .
C20 P2 Ag1 114.46(12) . 8_655
C26 P2 Ag1 118.09(13) . 8_655
C7 P2 Ag1 111.91(12) . 8_655
C1 N1 C5 117.1(4) . .
C1 N2 C7 119.3(3) . .
C1 N2 C6 120.5(3) . .
C7 N2 C6 118.3(3) . .
N1 C1 C2 122.4(4) . .
N1 C1 N2 117.2(4) . .
C2 C1 N2 120.3(4) . .
C3 C2 C1 118.7(4) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C4 C3 C2 119.7(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 118.6(5) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 123.4(5) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N2 C6 P1 111.8(3) . .
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 113.4(3) . .
N2 C7 H7A 108.9 . .
P2 C7 H7A 108.9 . .
N2 C7 H7B 108.9 . .
P2 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C9 C8 C13 118.2(4) . .
C9 C8 P1 125.6(3) . .
C13 C8 P1 116.1(3) . .
C8 C9 C10 120.8(4) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 120.4(5) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 119.8(5) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C13 120.2(5) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C8 120.6(4) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
C19 C14 C15 119.1(4) . .
C19 C14 P1 119.9(3) . .
C15 C14 P1 120.8(3) . .
C16 C15 C14 120.1(4) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C15 120.3(4) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C18 C17 C16 120.2(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.3(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C14 C19 C18 119.9(4) . .
C14 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C25 C20 C21 118.5(4) . .
C25 C20 P2 118.1(3) . .
C21 C20 P2 123.4(3) . .
C22 C21 C20 120.7(4) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C23 C22 C21 119.7(5) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C22 119.9(4) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 121.2(4) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C24 C25 C20 120.0(4) . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
C31 C26 C27 118.4(4) . .
C31 C26 P2 118.1(3) . .
C27 C26 P2 123.4(3) . .
C28 C27 C26 119.9(4) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 120.8(5) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C30 C29 C28 119.8(5) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C31 120.2(5) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 C26 120.8(4) . .
C30 C31 H31 119.6 . .
C26 C31 H31 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.4172(11) .
Ag1 P2 2.4323(11) 8_665
Ag1 Br1 2.5890(7) .
P1 C8 1.824(4) .
P1 C14 1.828(4) .
P1 C6 1.868(4) .
P2 C20 1.815(4) .
P2 C26 1.818(4) .
P2 C7 1.854(4) .
P2 Ag1 2.4323(11) 8_655
N1 C1 1.338(5) .
N1 C5 1.355(6) .
N2 C1 1.394(5) .
N2 C7 1.451(5) .
N2 C6 1.455(5) .
C1 C2 1.384(6) .
C2 C3 1.375(6) .
C2 H2 0.9400 .
C3 C4 1.365(7) .
C3 H3 0.9400 .
C4 C5 1.364(7) .
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 1.373(6) .
C8 C13 1.392(6) .
C9 C10 1.391(6) .
C9 H9 0.9400 .
C10 C11 1.365(7) .
C10 H10 0.9400 .
C11 C12 1.368(8) .
C11 H11 0.9400 .
C12 C13 1.390(6) .
C12 H12 0.9400 .
C13 H13 0.9400 .
C14 C19 1.387(5) .
C14 C15 1.387(5) .
C15 C16 1.385(6) .
C15 H15 0.9400 .
C16 C17 1.373(6) .
C16 H16 0.9400 .
C17 C18 1.362(6) .
C17 H17 0.9400 .
C18 C19 1.394(6) .
C18 H18 0.9400 .
C19 H19 0.9400 .
C20 C25 1.390(5) .
C20 C21 1.392(6) .
C21 C22 1.389(6) .
C21 H21 0.9400 .
C22 C23 1.372(7) .
C22 H22 0.9400 .
C23 C24 1.365(7) .
C23 H23 0.9400 .
C24 C25 1.378(6) .
C24 H24 0.9400 .
C25 H25 0.9400 .
C26 C31 1.385(6) .
C26 C27 1.392(6) .
C27 C28 1.385(6) .
C27 H27 0.9400 .
C28 C29 1.368(7) .
C28 H28 0.9400 .
C29 C30 1.366(7) .
C29 H29 0.9400 .
C30 C31 1.385(6) .
C30 H30 0.9400 .
C31 H31 0.9400 .
