#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501406.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_4501406
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         'C6 H10 Ag N2 O4'
_chemical_formula_sum            'C6 H10 Ag N2 O4'
_chemical_formula_weight         282.03
_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                 90.217(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9790(5)
_cell_length_b                   18.5907(14)
_cell_length_c                   8.1134(6)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      1.43
_cell_volume                     901.83(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9794
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.220
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.568
_refine_diff_density_min         -2.769
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0196P)²+24.3967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                1569
_reflns_number_total             1747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201222a_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4501406
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
C1 C 0.905(2) 0.2921(8) 0.5865(16) 0.053(3) Uani 1 1 d .
H1A H 0.7670 0.2657 0.5849 0.079 Uiso 1 1 calc R
H1B H 0.9155 0.3193 0.6869 0.079 Uiso 1 1 calc R
H1C H 1.0283 0.2591 0.5803 0.079 Uiso 1 1 calc R
C2 C 0.912(2) 0.3410(7) 0.4458(16) 0.045(3) Uani 1 1 d .
C3 C 1.109(2) 0.3857(7) 0.4287(15) 0.044(3) Uani 1 1 d .
H3 H 1.2330 0.3763 0.4953 0.053 Uiso 1 1 calc R
C4 C 1.1210(18) 0.4433(6) 0.3139(13) 0.034(2) Uani 1 1 d .
C5 C 1.309(2) 0.4945(7) 0.3219(16) 0.048(3) Uani 1 1 d .
H5A H 1.3622 0.5040 0.2125 0.073 Uiso 1 1 calc R
H5B H 1.4278 0.4742 0.3869 0.073 Uiso 1 1 calc R
H5C H 1.2596 0.5385 0.3714 0.073 Uiso 1 1 calc R
C6 C 0.948(2) 0.5124(7) 0.0837(15) 0.050(3) Uani 1 1 d .
H6A H 1.0288 0.5538 0.1256 0.060 Uiso 1 1 calc R
H6B H 0.7931 0.5261 0.0671 0.060 Uiso 1 1 calc R
N1 N 0.9616(16) 0.4533(5) 0.2021(12) 0.041(2) Uani 1 1 d .
H1 H 0.8558 0.4220 0.1990 0.049 Uiso 1 1 calc R
N2 N 0.4548(19) 0.3443(6) -0.0566(14) 0.052(3) Uani 1 1 d .
O1 O 0.7584(15) 0.3431(5) 0.3428(12) 0.059(3) Uani 1 1 d .
O2 O 0.3804(16) 0.2932(5) 0.0267(11) 0.052(2) Uani 1 1 d .
O3 O 0.5237(18) 0.3983(5) 0.0213(13) 0.065(3) Uani 1 1 d .
O4 O 0.444(2) 0.3443(6) -0.2071(13) 0.073(3) Uani 1 1 d .
Ag1 Ag 0.37906(17) 0.30595(5) 0.31332(14) 0.0500(4) 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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 121.2(12) . .
O1 C2 C1 121.6(12) . .
C3 C2 C1 117.1(11) . .
C4 C3 C2 122.4(11) . .
C4 C3 Ag1 100.2(8) . 1_655
C2 C3 Ag1 103.5(8) . 1_655
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
Ag1 C3 H3 64.8 1_655 .
N1 C4 C3 121.2(11) . .
N1 C4 C5 119.0(10) . .
C3 C4 C5 119.8(10) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C6 109.2(13) . 3_765
N1 C6 H6A 109.8 . .
C6 C6 H6A 109.8 3_765 .
N1 C6 H6B 109.8 . .
C6 C6 H6B 109.8 3_765 .
H6A C6 H6B 108.3 . .
C4 N1 C6 126.4(11) . .
C4 N1 H1 116.8 . .
C6 N1 H1 116.8 . .
O4 N2 O2 121.5(12) . .
O4 N2 O3 121.3(12) . .
O2 N2 O3 116.9(11) . .
C2 O1 Ag1 139.5(9) . .
N2 O2 Ag1 117.7(8) . .
N2 O2 Ag1 100.6(7) . 4_565
Ag1 O2 Ag1 139.0(4) . 4_565
O2 Ag1 O1 97.0(3) . .
O2 Ag1 C3 117.3(4) . 1_455
O1 Ag1 C3 115.2(4) . 1_455
O2 Ag1 O2 127.38(16) . 4_566
O1 Ag1 O2 98.2(3) . 4_566
C3 Ag1 O2 100.7(4) 1_455 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.461(17) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O1 1.239(15) .
C2 C3 1.452(18) .
C3 C4 1.421(16) .
C3 Ag1 2.384(12) 1_655
C3 H3 0.9300 .
C4 N1 1.327(14) .
C4 C5 1.474(16) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N1 1.461(15) .
C6 C6 1.56(3) 3_765
C6 H6A 0.9700 .
C6 H6B 0.9700 .
N1 H1 0.8600 .
N2 O4 1.222(14) .
N2 O2 1.249(14) .
N2 O3 1.256(14) .
O1 Ag1 2.382(8) .
O2 Ag1 2.337(9) .
O2 Ag1 2.529(9) 4_565
Ag1 C3 2.384(12) 1_455
Ag1 O2 2.529(9) 4_566
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
O1 C2 C3 C4 12.4(19) . .
C1 C2 C3 C4 -169.6(12) . .
O1 C2 C3 Ag1 -99.1(12) . 1_655
C1 C2 C3 Ag1 78.9(12) . 1_655
C2 C3 C4 N1 -8.6(18) . .
Ag1 C3 C4 N1 104.6(10) 1_655 .
C2 C3 C4 C5 169.3(12) . .
Ag1 C3 C4 C5 -77.4(11) 1_655 .
C3 C4 N1 C6 176.5(11) . .
C5 C4 N1 C6 -1.4(17) . .
C6 C6 N1 C4 95.3(17) 3_765 .
C3 C2 O1 Ag1 -165.4(10) . .
C1 C2 O1 Ag1 17(2) . .
O4 N2 O2 Ag1 -173.8(10) . .
O3 N2 O2 Ag1 0.2(15) . .
O4 N2 O2 Ag1 21.4(14) . 4_565
O3 N2 O2 Ag1 -164.6(9) . 4_565
N2 O2 Ag1 O1 -50.1(9) . .
Ag1 O2 Ag1 O1 106.8(7) 4_565 .
N2 O2 Ag1 C3 73.0(10) . 1_455
Ag1 O2 Ag1 C3 -130.1(7) 4_565 1_455
N2 O2 Ag1 O2 -156.0(6) . 4_566
Ag1 O2 Ag1 O2 0.9(11) 4_565 4_566
C2 O1 Ag1 O2 -152.2(15) . .
C2 O1 Ag1 C3 83.1(15) . 1_455
C2 O1 Ag1 O2 -22.8(15) . 4_566
