#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506743.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_4506743
loop_
_publ_author_name
'Tao, Tao'
'Lei, Yan-Hua'
'Peng, Yu-Xin'
'Wang, Ying'
'Huang, Wei'
'Chen, Zhao-Xu'
'You, Xiao-Zeng'
_publ_section_title
;
 The First Observation of One-Dimensional Naphthalenediimidato-Based
 Transition-Metal Coordination Polymers: Syntheses, Crystal Structures and
 Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4580
_journal_paper_doi               10.1021/cg300776y
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C14 H4 Ag N2 O4, H4 N'
_chemical_formula_sum            'C14 H8 Ag N3 O4'
_chemical_formula_weight         390.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.957(2)
_cell_angle_beta                 95.118(3)
_cell_angle_gamma                92.835(3)
_cell_formula_units_Z            1
_cell_length_a                   3.7843(8)
_cell_length_b                   7.7515(16)
_cell_length_c                   10.297(2)
_cell_measurement_reflns_used    1099
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.784
_cell_measurement_theta_min      2.635
_cell_volume                     300.00(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0069P)²+0.8706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                1023
_reflns_number_total             1054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300776y_si_002.cif
_cod_data_source_block           P1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4506743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0000 0.0000 1.0000 0.0323(2) Uani 1 2 d S
C7 C 0.7307(14) 0.3014(6) 0.4712(5) 0.0286(11) Uani 1 1 d .
H7 H 0.8195 0.4036 0.4399 0.034 Uiso 1 1 d R
C6 C 0.6431(13) 0.3011(6) 0.5991(5) 0.0251(10) Uani 1 1 d .
H6 H 0.6846 0.4012 0.6532 0.030 Uiso 1 1 d R
C5 C 0.4943(13) 0.1521(6) 0.6467(4) 0.0228(10) Uani 1 1 d .
C4 C 0.4468(12) -0.0007(5) 0.5644(4) 0.0195(9) Uani 1 1 d .
C3 C 0.3105(12) -0.1541(6) 0.6101(4) 0.0227(10) Uani 1 1 d .
C1 C 0.3867(13) 0.1468(6) 0.7806(5) 0.0250(10) Uani 1 1 d .
C2 C 0.1882(13) -0.1535(6) 0.7448(5) 0.0278(11) Uani 1 1 d .
N1 N 0.2261(11) -0.0020(5) 0.8208(4) 0.0282(9) Uani 1 1 d .
N2 N 1.0000 0.5000 1.0000 0.0466(18) Uani 1 2 d S
H2A H 1.0294 0.5228 0.9167 0.056 Uiso 0.50 1 d PR
H2B H 0.7748 0.5207 1.0150 0.056 Uiso 0.50 1 d PR
H2D H 1.1432 0.5651 1.0514 0.056 Uiso 0.50 1 d PR
H2C H 1.0384 0.3946 1.0120 0.056 Uiso 0.50 1 d PR
O1 O 0.4234(10) 0.2795(5) 0.8554(3) 0.0378(9) Uani 1 1 d .
O2 O 0.0652(11) -0.2842(5) 0.7864(4) 0.0440(10) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0446(4) 0.0372(3) 0.0166(3) 0.0015(2) 0.0125(2) 0.0003(3)
C7 0.043(3) 0.020(2) 0.022(2) 0.0038(19) 0.005(2) -0.005(2)
C6 0.030(3) 0.019(2) 0.027(2) -0.0022(19) 0.006(2) -0.007(2)
C5 0.030(3) 0.022(2) 0.016(2) -0.0021(18) 0.0022(19) 0.002(2)
C4 0.025(2) 0.017(2) 0.016(2) 0.0019(17) 0.0042(19) -0.0006(19)
C3 0.025(3) 0.026(2) 0.017(2) 0.0020(19) 0.0033(19) 0.001(2)
C1 0.024(3) 0.031(3) 0.021(2) -0.001(2) 0.007(2) 0.000(2)
C2 0.034(3) 0.029(3) 0.021(2) 0.006(2) 0.007(2) -0.003(2)
N1 0.038(2) 0.030(2) 0.017(2) -0.0007(17) 0.0080(18) 0.0027(19)
N2 0.056(5) 0.037(4) 0.049(4) 0.003(3) 0.020(4) 0.002(3)
O1 0.052(2) 0.035(2) 0.0265(19) -0.0118(16) 0.0127(17) -0.0046(18)
O2 0.069(3) 0.036(2) 0.028(2) 0.0077(16) 0.0162(19) -0.015(2)
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'
Ag Ag -0.8971 1.1015 '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'
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
N1 Ag1 N1 180.000(1) 2_557 .
C3 C7 C6 121.5(4) 2_656 .
C3 C7 H7 119.3 2_656 .
C6 C7 H7 119.2 . .
C7 C6 C5 120.3(4) . .
C7 C6 H6 119.7 . .
C5 C6 H6 120.0 . .
C6 C5 C4 119.1(4) . .
C6 C5 C1 122.4(4) . .
C4 C5 C1 118.6(4) . .
C3 C4 C5 120.8(4) . .
C3 C4 C4 119.6(5) . 2_656
C5 C4 C4 119.6(5) . 2_656
C7 C3 C4 119.8(4) 2_656 .
C7 C3 C2 120.7(4) 2_656 .
C4 C3 C2 119.4(4) . .
O1 C1 N1 119.8(4) . .
O1 C1 C5 120.2(4) . .
N1 C1 C5 119.9(4) . .
O2 C2 N1 120.7(4) . .
O2 C2 C3 120.8(4) . .
N1 C2 C3 118.5(4) . .
C2 N1 C1 122.6(4) . .
C2 N1 Ag1 117.1(3) . .
C1 N1 Ag1 120.3(3) . .
H2A N2 H2B 108.2 . .
H2A N2 H2D 109.7 . .
H2B N2 H2D 109.7 . .
H2A N2 H2C 109.7 . .
H2B N2 H2C 109.7 . .
H2D N2 H2C 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.102(4) 2_557
Ag1 N1 2.102(4) .
C7 C3 1.374(7) 2_656
C7 C6 1.386(7) .
C7 H7 0.9300 .
C6 C5 1.391(6) .
C6 H6 0.9300 .
C5 C4 1.414(6) .
C5 C1 1.474(6) .
C4 C3 1.394(6) .
C4 C4 1.421(8) 2_656
C3 C7 1.374(7) 2_656
C3 C2 1.501(6) .
C1 O1 1.247(6) .
C1 N1 1.377(6) .
C2 O2 1.208(6) .
C2 N1 1.372(6) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N2 H2D 0.8500 .
N2 H2C 0.8500 .
