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#$Date: 2016-03-22 11:37:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178908 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/37/4113787.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_4113787
loop_
_publ_author_name
'Shao-Liang Zheng'
'Jie-Peng Zhang'
'Wing-Tak Wong'
'Xiao-Ming Chen'
_publ_contact_author
;
      Chen, Xiao-Ming
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cescxm@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
 A Novel, Highly Electrical Conducting, Single-Component Molecular
 Material: [Ag2(ophen)2] (Hophen = 1H-[1,10]phenanthrolin-2-one)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6882
_journal_page_last               6883
_journal_paper_doi               10.1021/ja029097a
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C24 H14 Ag2 N4 O2'
_chemical_formula_weight         606.13
_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                 95.702(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2480(15)
_cell_length_b                   6.4267(9)
_cell_length_c                   14.835(2)
_cell_measurement_temperature    293(2)
_cell_volume                     972.2(2)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V. 5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker AXS Smart CCD'
_diffrn_measurement_method       'omega scans with profile analysis'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5648
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.808
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                1610
_reflns_number_total             2095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029097asi20021025_103802.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4113787
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_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.46157(3) 0.11247(4) 0.07377(2) 0.04889(15) Uani 1 d .
O1 O 0.3086(3) -0.1196(4) 0.07102(19) 0.0513(7) Uani 1 d .
N1 N 0.3754(3) -0.3218(5) -0.04308(19) 0.0366(7) Uani 1 d .
N2 N 0.5309(3) -0.3869(5) -0.1824(2) 0.0432(7) Uani 1 d .
C1 C 0.2960(4) -0.2825(6) 0.0216(2) 0.0406(8) Uani 1 d .
C2 C 0.1931(4) -0.4298(7) 0.0360(3) 0.0491(10) Uani 1 d .
H2A H 0.1359 -0.4016 0.0793 0.059 Uiso 1 calc R
C3 C 0.1791(4) -0.6049(6) -0.0119(3) 0.0470(9) Uani 1 d .
H3A H 0.1137 -0.6991 -0.0009 0.056 Uiso 1 calc R
C4 C 0.2640(4) -0.6485(6) -0.0798(3) 0.0401(8) Uani 1 d .
C5 C 0.2541(4) -0.8336(6) -0.1317(3) 0.0468(10) Uani 1 d .
H5A H 0.1919 -0.9328 -0.1200 0.056 Uiso 1 calc R
C6 C 0.3332(4) -0.8699(5) -0.1983(3) 0.0474(10) Uani 1 d .
H6A H 0.3248 -0.9929 -0.2314 0.057 Uiso 1 calc R
C7 C 0.4284(4) -0.7207(6) -0.2173(3) 0.0432(9) Uani 1 d .
C8 C 0.5083(4) -0.7436(7) -0.2881(3) 0.0551(11) Uani 1 d .
H8A H 0.5013 -0.8623 -0.3241 0.066 Uiso 1 calc R
C9 C 0.5961(5) -0.5927(7) -0.3043(3) 0.0579(12) Uani 1 d .
H9A H 0.6499 -0.6073 -0.3509 0.070 Uiso 1 calc R
C10 C 0.6038(4) -0.4178(7) -0.2502(3) 0.0530(11) Uani 1 d .
H10A H 0.6638 -0.3152 -0.2619 0.064 Uiso 1 calc R
C11 C 0.4419(4) -0.5329(6) -0.1651(2) 0.0366(8) Uani 1 d .
C12 C 0.3591(3) -0.4998(5) -0.0938(2) 0.0347(8) Uani 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
O1 Ag1 N1 166.05(10) . 3_655
O1 Ag1 N2 119.85(10) . 3_655
N1 Ag1 N2 73.56(11) 3_655 3_655
O1 Ag1 Ag1 83.62(7) . 3_655
N1 Ag1 Ag1 82.93(8) 3_655 3_655
N2 Ag1 Ag1 156.49(8) 3_655 3_655
C1 O1 Ag1 127.4(2) . .
C1 N1 C12 120.0(3) . .
C1 N1 Ag1 123.6(2) . 3_655
C12 N1 Ag1 116.4(2) . 3_655
C10 N2 C11 118.8(3) . .
C10 N2 Ag1 129.8(3) . 3_655
C11 N2 Ag1 111.2(2) . 3_655
O1 C1 N1 122.1(3) . .
O1 C1 C2 119.0(3) . .
N1 C1 C2 119.0(3) . .
C3 C2 C1 121.0(4) . .
C2 C3 C4 120.2(4) . .
C12 C4 C5 120.6(4) . .
C12 C4 C3 117.1(3) . .
C5 C4 C3 122.3(4) . .
C6 C5 C4 121.6(4) . .
C5 C6 C7 120.1(3) . .
C8 C7 C6 122.9(4) . .
C8 C7 C11 117.5(4) . .
C6 C7 C11 119.5(3) . .
C9 C8 C7 120.3(4) . .
C8 C9 C10 118.6(4) . .
N2 C10 C9 124.1(4) . .
N2 C11 C7 120.8(3) . .
N2 C11 C12 119.8(3) . .
C7 C11 C12 119.4(3) . .
N1 C12 C4 122.7(3) . .
N1 C12 C11 118.6(3) . .
C4 C12 C11 118.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.161(3) .
Ag1 N1 2.227(3) 3_655
Ag1 N2 2.385(3) 3_655
Ag1 Ag1 2.8007(6) 3_655
O1 C1 1.277(4) .
N1 C1 1.342(4) .
N1 C12 1.370(5) .
N1 Ag1 2.227(3) 3_655
N2 C10 1.326(5) .
N2 C11 1.351(5) .
N2 Ag1 2.385(3) 3_655
C1 C2 1.449(5) .
C2 C3 1.331(5) .
C3 C4 1.423(5) .
C4 C12 1.395(5) .
C4 C5 1.415(5) .
C5 C6 1.358(6) .
C6 C7 1.417(5) .
C7 C8 1.402(5) .
C7 C11 1.434(5) .
C8 C9 1.360(6) .
C9 C10 1.379(6) .
C11 C12 1.436(5) .
