#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501410.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_4501410
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         'C24 H28 Ag N3 O7'
_chemical_formula_sum            'C24 H28 Ag N3 O7'
_chemical_formula_weight         578.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.781(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0801(5)
_cell_length_b                   8.1551(5)
_cell_length_c                   33.2742(18)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      1.56
_cell_volume                     2451.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24853
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0356
_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)+(0.0469P)²+1.1167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                3736
_reflns_number_total             4716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201222a_si_001.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4501410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.91259(3) 0.16843(3) 0.771648(7) 0.03793(11) Uani 1 1 d .
O1 O 0.7493(3) 0.1717(3) 0.71524(7) 0.0574(8) Uani 1 1 d .
O4 O 0.1122(2) 0.2456(3) 1.01095(6) 0.0361(5) Uani 1 1 d .
O3 O 0.3937(2) 0.2394(3) 0.97534(7) 0.0438(6) Uani 1 1 d .
O2 O 1.1424(2) 0.2744(3) 0.86790(7) 0.0431(6) Uani 1 1 d .
C3 C 1.0300(3) 0.2444(4) 0.54348(9) 0.0294(7) Uani 1 1 d .
C10 C 0.6112(4) 0.1601(4) 0.70860(10) 0.0383(8) Uani 1 1 d .
O5 O 0.9571(3) 0.4536(3) 0.76716(8) 0.0641(8) Uani 1 1 d .
N2 N 0.8691(3) 0.1886(3) 0.88184(7) 0.0301(6) Uani 1 1 d .
H2A H 0.9399 0.2587 0.8857 0.036 Uiso 1 1 calc R
C8 C 0.6059(3) 0.2172(4) 0.63576(9) 0.0309(7) Uani 1 1 d .
C17 C 0.7455(3) 0.2079(4) 0.90505(9) 0.0289(7) Uani 1 1 d .
N1 N 0.7539(3) 0.2273(3) 0.63776(7) 0.0342(6) Uani 1 1 d .
H1A H 0.7998 0.2266 0.6617 0.041 Uiso 1 1 calc R
O6 O 0.8027(3) 0.4671(3) 0.81234(8) 0.0611(7) Uani 1 1 d .
C6 C 0.8453(3) 0.2392(4) 0.60543(9) 0.0282(7) Uani 1 1 d .
C22 C 0.7494(4) 0.1352(5) 0.94281(10) 0.0455(9) Uani 1 1 d .
H22 H 0.8330 0.0772 0.9531 0.055 Uiso 1 1 calc R
C20 C 0.5054(3) 0.2325(4) 0.95025(9) 0.0325(7) Uani 1 1 d .
C15 C 0.8829(3) 0.0713(4) 0.85487(8) 0.0280(6) Uani 1 1 d .
O7 O 0.8897(4) 0.6867(3) 0.78675(11) 0.0769(10) Uani 1 1 d .
C4 C 0.9215(3) 0.3644(4) 0.54557(9) 0.0319(7) Uani 1 1 d .
H4 H 0.9104 0.4464 0.5261 0.038 Uiso 1 1 calc R
C18 C 0.6201(4) 0.2906(4) 0.89015(9) 0.0343(7) Uani 1 1 d .
H18 H 0.6163 0.3391 0.8648 0.041 Uiso 1 1 calc R
C14 C 1.0089(3) 0.0602(4) 0.83365(9) 0.0299(7) Uani 1 1 d .
H14 H 1.0098 -0.0172 0.8132 0.036 Uiso 1 1 calc R
C5 C 0.8303(3) 0.3620(4) 0.57654(9) 0.0320(7) Uani 1 1 d .
H5 H 0.7589 0.4430 0.5779 0.038 Uiso 1 1 calc R
C7 C 0.5164(4) 0.2436(5) 0.59605(10) 0.0404(8) Uani 1 1 d .
H7A H 0.5099 0.3590 0.5904 0.061 Uiso 1 1 calc R
H7B H 0.4188 0.1998 0.5972 0.061 Uiso 1 1 calc R
H7C H 0.5632 0.1892 0.5751 0.061 Uiso 1 1 calc R
C24 C 0.2049(3) 0.3830(4) 1.00467(9) 0.0344(7) Uani 1 1 d .
H24A H 0.2794 0.3951 1.0275 0.041 Uiso 1 1 calc R
H24B H 0.1460 0.4825 1.0023 0.041 Uiso 1 1 calc R
N3 N 0.8821(3) 0.5358(4) 0.78943(8) 0.0433(7) Uani 1 1 d .
C19 C 0.4987(3) 0.3031(4) 0.91224(10) 0.0353(7) Uani 1 1 d .
H19 H 0.4139 0.3583 0.9016 0.042 Uiso 1 1 calc R
C2 C 1.0505(3) 0.1265(4) 0.57363(9) 0.0324(7) Uani 1 1 d .
H2 H 1.1254 0.0489 0.5732 0.039 Uiso 1 1 calc R
C9 C 0.5361(4) 0.1822(4) 0.66991(10) 0.0358(7) Uani 1 1 d .
H9 H 0.4335 0.1727 0.6671 0.043 Uiso 1 1 calc R
C13 C 1.1365(3) 0.1637(4) 0.84234(9) 0.0331(7) Uani 1 1 d .
C11 C 0.5255(5) 0.1236(6) 0.74401(12) 0.0635(12) Uani 1 1 d .
H11A H 0.5929 0.1119 0.7680 0.095 Uiso 1 1 calc R
H11B H 0.4708 0.0237 0.7391 0.095 Uiso 1 1 calc R
H11C H 0.4582 0.2120 0.7476 0.095 Uiso 1 1 calc R
C23 C 0.2781(3) 0.3566(4) 0.96668(10) 0.0387(8) Uani 1 1 d .
H23A H 0.2067 0.3163 0.9453 0.046 Uiso 1 1 calc R
H23B H 0.3187 0.4591 0.9579 0.046 Uiso 1 1 calc R
C16 C 0.7628(4) -0.0534(4) 0.84903(11) 0.0462(9) Uani 1 1 d .
H16A H 0.6865 -0.0271 0.8659 0.069 Uiso 1 1 calc R
H16B H 0.8025 -0.1598 0.8561 0.069 Uiso 1 1 calc R
H16C H 0.7220 -0.0536 0.8213 0.069 Uiso 1 1 calc R
C1 C 0.9584(3) 0.1253(4) 0.60451(9) 0.0332(7) Uani 1 1 d .
H1 H 0.9727 0.0471 0.6249 0.040 Uiso 1 1 calc R
C21 C 0.6299(4) 0.1483(5) 0.96518(10) 0.0468(9) Uani 1 1 d .
H21 H 0.6338 0.0998 0.9906 0.056 Uiso 1 1 calc R
C12 C 1.2699(4) 0.1341(5) 0.81931(12) 0.0500(10) Uani 1 1 d .
H12A H 1.3466 0.2107 0.8281 0.075 Uiso 1 1 calc R
H12B H 1.2421 0.1484 0.7909 0.075 Uiso 1 1 calc R
H12C H 1.3054 0.0243 0.8243 0.075 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'
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
O1 Ag1 C14 152.98(10) . .
O1 Ag1 O5 92.16(11) . .
C14 Ag1 O5 112.11(11) . .
O1 Ag1 O5 83.50(10) . 2_746
C14 Ag1 O5 92.09(10) . 2_746
O5 Ag1 O5 123.68(4) . 2_746
C10 O1 Ag1 134.6(2) . .
C3 O4 C24 116.2(2) 4_466 .
C20 O3 C23 118.4(2) . .
O4 C3 C2 124.3(3) 4_665 .
O4 C3 C4 116.0(3) 4_665 .
C2 C3 C4 119.6(3) . .
O1 C10 C9 122.4(3) . .
O1 C10 C11 117.6(3) . .
C9 C10 C11 120.0(3) . .
N3 O5 Ag1 112.5(2) . .
N3 O5 Ag1 104.0(2) . 2_756
Ag1 O5 Ag1 143.24(11) . 2_756
C15 N2 C17 125.2(3) . .
C15 N2 H2A 117.4 . .
C17 N2 H2A 117.4 . .
N1 C8 C9 120.7(3) . .
N1 C8 C7 119.1(3) . .
C9 C8 C7 120.1(3) . .
C18 C17 C22 118.8(3) . .
C18 C17 N2 121.7(3) . .
C22 C17 N2 119.4(3) . .
C8 N1 C6 128.5(3) . .
C8 N1 H1A 115.7 . .
C6 N1 H1A 115.7 . .
C5 C6 C1 119.3(3) . .
C5 C6 N1 123.2(3) . .
C1 C6 N1 117.3(3) . .
C21 C22 C17 120.4(3) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
C21 C20 O3 115.5(3) . .
C21 C20 C19 119.8(3) . .
O3 C20 C19 124.6(3) . .
N2 C15 C14 121.6(3) . .
N2 C15 C16 117.6(3) . .
C14 C15 C16 120.8(3) . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C17 C18 C19 121.2(3) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C15 C14 C13 122.7(3) . .
C15 C14 Ag1 99.68(19) . .
C13 C14 Ag1 100.27(19) . .
C15 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
Ag1 C14 H14 68.8 . .
C4 C5 C6 120.1(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O4 C24 C23 109.1(3) . .
O4 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
O4 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
O6 N3 O7 122.4(3) . .
O6 N3 O5 120.7(3) . .
O7 N3 O5 116.9(3) . .
C20 C19 C18 119.2(3) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C1 C2 C3 119.5(3) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C8 C9 C10 123.9(3) . .
C8 C9 H9 118.1 . .
C10 C9 H9 118.1 . .
O2 C13 C14 122.9(3) . .
O2 C13 C12 118.8(3) . .
C14 C13 C12 118.2(3) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C23 C24 107.8(2) . .
O3 C23 H23A 110.2 . .
C24 C23 H23A 110.2 . .
O3 C23 H23B 110.2 . .
C24 C23 H23B 110.2 . .
H23A C23 H23B 108.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C6 C1 C2 120.9(3) . .
C6 C1 H1 119.5 . .
C2 C1 H1 119.5 . .
C20 C21 C22 120.5(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.272(3) .
Ag1 C14 2.332(3) .
Ag1 O5 2.368(3) .
Ag1 O5 2.539(3) 2_746
O1 C10 1.254(4) .
O4 C3 1.378(3) 4_466
O4 C24 1.429(4) .
O3 C20 1.379(3) .
O3 C23 1.427(4) .
O2 C13 1.237(4) .
C3 O4 1.378(3) 4_665
C3 C2 1.389(4) .
C3 C4 1.395(4) .
C10 C9 1.407(5) .
C10 C11 1.506(5) .
O5 N3 1.250(4) .
O5 Ag1 2.539(3) 2_756
N2 C15 1.326(4) .
N2 C17 1.434(4) .
N2 H2A 0.8600 .
C8 N1 1.342(4) .
C8 C9 1.385(4) .
C8 C7 1.495(5) .
C17 C18 1.372(4) .
C17 C22 1.386(4) .
N1 C6 1.426(4) .
N1 H1A 0.8600 .
O6 N3 1.235(4) .
C6 C5 1.386(4) .
C6 C1 1.387(4) .
C22 C21 1.380(4) .
C22 H22 0.9300 .
C20 C21 1.372(4) .
C20 C19 1.385(4) .
C15 C14 1.406(4) .
C15 C16 1.489(4) .
O7 N3 1.237(4) .
C4 C5 1.386(4) .
C4 H4 0.9300 .
C18 C19 1.389(4) .
C18 H18 0.9300 .
C14 C13 1.439(4) .
C14 H14 0.9300 .
C5 H5 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C24 C23 1.502(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C19 H19 0.9300 .
C2 C1 1.389(4) .
C2 H2 0.9300 .
C9 H9 0.9300 .
C13 C12 1.517(4) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C1 H1 0.9300 .
C21 H21 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
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
C14 Ag1 O1 C10 47.4(4) . .
O5 Ag1 O1 C10 -107.2(3) . .
O5 Ag1 O1 C10 129.2(3) 2_746 .
Ag1 O1 C10 C9 173.7(2) . .
Ag1 O1 C10 C11 -5.4(5) . .
O1 Ag1 O5 N3 97.4(3) . .
C14 Ag1 O5 N3 -70.4(3) . .
O5 Ag1 O5 N3 -178.9(3) 2_746 .
O1 Ag1 O5 Ag1 -74.5(2) . 2_756
C14 Ag1 O5 Ag1 117.6(2) . 2_756
O5 Ag1 O5 Ag1 9.10(19) 2_746 2_756
C15 N2 C17 C18 -84.9(4) . .
C15 N2 C17 C22 92.1(4) . .
C9 C8 N1 C6 170.4(3) . .
C7 C8 N1 C6 -9.4(5) . .
C8 N1 C6 C5 56.7(5) . .
C8 N1 C6 C1 -126.3(3) . .
C18 C17 C22 C21 -1.1(5) . .
N2 C17 C22 C21 -178.2(3) . .
C23 O3 C20 C21 164.6(3) . .
C23 O3 C20 C19 -15.5(5) . .
C17 N2 C15 C14 -179.3(3) . .
C17 N2 C15 C16 -1.9(4) . .
O4 C3 C4 C5 178.2(3) 4_665 .
C2 C3 C4 C5 -2.8(5) . .
C22 C17 C18 C19 0.4(5) . .
N2 C17 C18 C19 177.5(3) . .
N2 C15 C14 C13 6.2(5) . .
C16 C15 C14 C13 -171.1(3) . .
N2 C15 C14 Ag1 -102.7(3) . .
C16 C15 C14 Ag1 80.0(3) . .
O1 Ag1 C14 C15 -58.8(3) . .
O5 Ag1 C14 C15 93.6(2) . .
O5 Ag1 C14 C15 -138.5(2) 2_746 .
O1 Ag1 C14 C13 175.20(19) . .
O5 Ag1 C14 C13 -32.4(2) . .
O5 Ag1 C14 C13 95.45(19) 2_746 .
C3 C4 C5 C6 -0.7(5) . .
C1 C6 C5 C4 4.1(5) . .
N1 C6 C5 C4 -179.0(3) . .
C3 O4 C24 C23 -176.3(2) 4_466 .
Ag1 O5 N3 O6 4.1(4) . .
Ag1 O5 N3 O6 179.2(3) 2_756 .
Ag1 O5 N3 O7 -174.7(3) . .
Ag1 O5 N3 O7 0.4(4) 2_756 .
C21 C20 C19 C18 -1.4(5) . .
O3 C20 C19 C18 178.7(3) . .
C17 C18 C19 C20 0.8(5) . .
O4 C3 C2 C1 -178.3(3) 4_665 .
C4 C3 C2 C1 2.9(5) . .
N1 C8 C9 C10 2.0(5) . .
C7 C8 C9 C10 -178.1(3) . .
O1 C10 C9 C8 0.5(5) . .
C11 C10 C9 C8 179.5(3) . .
C15 C14 C13 O2 -3.1(5) . .
Ag1 C14 C13 O2 105.6(3) . .
C15 C14 C13 C12 176.3(3) . .
Ag1 C14 C13 C12 -75.1(3) . .
C20 O3 C23 C24 -159.8(3) . .
O4 C24 C23 O3 -75.6(3) . .
C5 C6 C1 C2 -4.1(5) . .
N1 C6 C1 C2 178.8(3) . .
C3 C2 C1 C6 0.6(5) . .
O3 C20 C21 C22 -179.3(3) . .
C19 C20 C21 C22 0.8(6) . .
C17 C22 C21 C20 0.5(6) . .
