#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501407.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_4501407
loop_
_publ_author_name
'Zhang, Qi-Long'
'Zhu, Bi-Xue'
'Zhang, Yun-Qiuan'
'Tao, Zhu'
'Clegg, Jack K.'
'Lindoy, Leonard F.'
'Wei, Gang'
_publ_section_title
;
 Silver(I) Coordination Polymers Incorporating Neutral γ-Carbon
 BoundN,N′-Bis(acetylacetone)alkanediimine Units
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5688
_journal_paper_doi               10.1021/cg201222a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C8 H14 Ag N2 O4'
_chemical_formula_sum            'C8 H14 Ag N2 O4'
_chemical_formula_weight         310.08
_chemical_name_systematic
; 
 ? 
;
_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                 98.892(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5611(4)
_cell_length_b                   9.6326(5)
_cell_length_c                   14.2471(7)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      2.54
_cell_volume                     1160.78(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.555
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0475
_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)+(0.0693P)²+3.7417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                2029
_reflns_number_total             2263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201222a_si_001.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4501407
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_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
C1 C 0.4748(6) 0.9351(5) 1.0240(4) 0.0427(11) Uani 1 1 d .
H1A H 0.3789 0.8987 0.9871 0.051 Uiso 1 1 calc R
H1B H 0.4513 0.9594 1.0864 0.051 Uiso 1 1 calc R
C2 C 0.6023(6) 0.8229(5) 1.0344(4) 0.0446(12) Uani 1 1 d .
H2A H 0.6206 0.7942 0.9718 0.054 Uiso 1 1 calc R
H2B H 0.7002 0.8613 1.0676 0.054 Uiso 1 1 calc R
C3 C 0.5575(6) 0.6979(6) 1.0878(4) 0.0481(12) Uani 1 1 d .
H3A H 0.5463 0.7248 1.1520 0.058 Uiso 1 1 calc R
H3B H 0.4564 0.6623 1.0570 0.058 Uiso 1 1 calc R
C4 C 0.7556(8) 0.5972(7) 1.2624(4) 0.0566(15) Uani 1 1 d .
H4A H 0.7731 0.6956 1.2649 0.085 Uiso 1 1 calc R
H4B H 0.8317 0.5523 1.3092 0.085 Uiso 1 1 calc R
H4C H 0.6509 0.5774 1.2750 0.085 Uiso 1 1 calc R
C5 C 0.7730(6) 0.5441(5) 1.1652(4) 0.0394(10) Uani 1 1 d .
C6 C 0.8897(6) 0.4426(5) 1.1551(4) 0.0390(10) Uani 1 1 d .
H6 H 0.9604 0.4180 1.2088 0.047 Uiso 1 1 calc R
C7 C 0.9044(6) 0.3771(5) 1.0684(4) 0.0417(11) Uani 1 1 d .
C8 C 1.0156(7) 0.2567(6) 1.0675(5) 0.0563(14) Uani 1 1 d .
H8A H 0.9559 0.1730 1.0530 0.085 Uiso 1 1 calc R
H8B H 1.0798 0.2481 1.1287 0.085 Uiso 1 1 calc R
H8C H 1.0822 0.2721 1.0201 0.085 Uiso 1 1 calc R
N1 N 0.6777(5) 0.5891(4) 1.0909(3) 0.0416(10) Uani 1 1 d .
H1 H 0.6866 0.5503 1.0376 0.050 Uiso 1 1 calc R
N2 N 0.6299(9) 0.6149(8) 0.7343(8) 0.1139(13) Uani 1 1 d .
O1 O 0.8232(4) 0.4154(4) 0.9907(3) 0.0456(9) Uani 1 1 d .
O2 O 0.5012(6) 0.6694(7) 0.7039(6) 0.1139(13) Uani 1 1 d .
O3 O 0.7438(7) 0.6712(7) 0.7189(6) 0.1139(13) Uani 1 1 d .
O4 O 0.6353(6) 0.4950(7) 0.7680(6) 0.1139(13) Uani 1 1 d .
Ag1 Ag 0.88674(5) 0.40212(4) 0.83487(3) 0.0476(2) 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'
O O 0.0106 0.0060 '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
C1 C1 C2 112.2(5) 3_677 .
C1 C1 H1A 109.2 3_677 .
C2 C1 H1A 109.2 . .
C1 C1 H1B 109.2 3_677 .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C3 C2 C1 112.4(4) . .
C3 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
C3 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
N1 C3 C2 110.8(4) . .
N1 C3 H3A 109.5 . .
C2 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 C6 120.5(5) . .
N1 C5 C4 119.6(5) . .
C6 C5 C4 119.9(5) . .
C7 C6 C5 123.8(5) . .
C7 C6 Ag1 98.7(3) . 3_767
C5 C6 Ag1 97.5(3) . 3_767
C7 C6 H6 118.1 . .
C5 C6 H6 118.1 . .
Ag1 C6 H6 72.5 3_767 .
O1 C7 C6 121.6(5) . .
O1 C7 C8 118.6(5) . .
C6 C7 C8 119.7(5) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 N1 C3 127.5(5) . .
C5 N1 H1 116.2 . .
C3 N1 H1 116.2 . .
O3 N2 O2 117.5(7) . .
O3 N2 O4 121.4(7) . .
O2 N2 O4 120.3(7) . .
C7 O1 Ag1 128.9(3) . .
N2 O2 Ag1 96.0(5) . 2_656
N2 O3 Ag1 97.0(5) . 2_656
N2 O4 Ag1 118.5(5) . .
O1 Ag1 O4 91.8(2) . .
O1 Ag1 C6 101.88(15) . 3_767
O4 Ag1 C6 116.66(18) . 3_767
O1 Ag1 O2 113.7(2) . 2_646
O4 Ag1 O2 126.4(2) . 2_646
C6 Ag1 O2 103.72(17) 3_767 2_646
O1 Ag1 O3 100.1(2) . 2_646
O4 Ag1 O3 83.2(2) . 2_646
C6 Ag1 O3 149.67(18) 3_767 2_646
O2 Ag1 O3 47.67(18) 2_646 2_646
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.519(10) 3_677
C1 C2 1.527(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.504(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N1 1.465(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.505(8) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 N1 1.307(7) .
C5 C6 1.420(7) .
C6 C7 1.410(8) .
C6 Ag1 2.416(5) 3_767
C6 H6 0.9300 .
C7 O1 1.267(7) .
C7 C8 1.502(7) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N1 H1 0.8600 .
N2 O3 1.166(8) .
N2 O2 1.238(8) .
N2 O4 1.249(8) .
O1 Ag1 2.370(4) .
O2 Ag1 2.532(6) 2_656
O3 Ag1 2.553(5) 2_656
O4 Ag1 2.389(5) .
Ag1 C6 2.416(5) 3_767
Ag1 O2 2.532(6) 2_646
Ag1 O3 2.553(6) 2_646
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 C1 C2 C3 176.2(6) 3_677 .
C1 C2 C3 N1 176.3(5) . .
N1 C5 C6 C7 -4.6(8) . .
C4 C5 C6 C7 173.5(5) . .
N1 C5 C6 Ag1 101.2(5) . 3_767
C4 C5 C6 Ag1 -80.7(5) . 3_767
C5 C6 C7 O1 7.4(8) . .
Ag1 C6 C7 O1 -97.8(5) 3_767 .
C5 C6 C7 C8 -171.1(5) . .
Ag1 C6 C7 C8 83.7(5) 3_767 .
C6 C5 N1 C3 -176.4(5) . .
C4 C5 N1 C3 5.4(8) . .
C2 C3 N1 C5 112.4(6) . .
C6 C7 O1 Ag1 151.1(4) . .
C8 C7 O1 Ag1 -30.4(7) . .
O3 N2 O2 Ag1 -13.5(13) . 2_656
O4 N2 O2 Ag1 176.4(10) . 2_656
O2 N2 O3 Ag1 13.5(13) . 2_656
O4 N2 O3 Ag1 -176.6(11) . 2_656
O3 N2 O4 Ag1 14.4(16) . .
O2 N2 O4 Ag1 -176.0(8) . .
C7 O1 Ag1 O4 177.4(4) . .
C7 O1 Ag1 C6 -64.9(4) . 3_767
C7 O1 Ag1 O2 46.1(5) . 2_646
C7 O1 Ag1 O3 94.1(4) . 2_646
N2 O4 Ag1 O1 109.6(8) . .
N2 O4 Ag1 C6 5.4(9) . 3_767
N2 O4 Ag1 O2 -129.0(8) . 2_646
N2 O4 Ag1 O3 -150.4(9) . 2_646
