#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010040.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_7010040
loop_
_publ_author_name
'Zhu, Hai-Liang'
'Tong, Ye-Xiang'
'Chen, Xiao-Ming'
_publ_section_title
;
 Influence of ligand backbones and counter ions on structures of
 helical silver(I) complexes with di-Schiff bases derived from
 phthalaldehydes and diamine
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4182
_journal_paper_doi               10.1039/b005228k
_journal_year                    2000
_chemical_formula_sum            'C8 H13 Ag N3 O4'
_chemical_formula_weight         323.08
_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                 90.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9580(10)
_cell_length_b                   13.909(4)
_cell_length_c                   14.576(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     1207.8(7)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL Version 5 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       ω
_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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2633
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   'semi-empirical based on psi-scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.132
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1063P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                1261
_reflns_number_total             2108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005228k.txt
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1063P)^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^)+(0.1063P)^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_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010040
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.12014(10) 0.21819(5) 0.22101(5) 0.0683(2) Uani 1 d . . .
N1 N 0.4474(12) 0.2905(5) 0.2154(6) 0.071(2) Uani 1 d . . .
H1C H 0.5129 0.2735 0.1625 0.120 Uiso 1 d R . .
N2 N 0.8139(10) 0.1356(5) 0.2118(4) 0.0544(18) Uani 1 d . . .
O1 O 0.0287(15) 0.3969(7) 0.1692(9) 0.171(5) Uani 1 d U . .
H1 H -0.0053 0.4260 0.2183 0.120 Uiso 1 d R . .
C1 C 0.255(3) 0.4283(11) 0.1481(12) 0.159(7) Uani 1 d U . .
H1A H 0.2620 0.4962 0.1370 0.120 Uiso 1 d R . .
H1B H 0.2972 0.3947 0.0934 0.120 Uiso 1 d R . .
C2 C 0.412(2) 0.3988(8) 0.2090(12) 0.125(5) Uani 1 d U . .
H2A H 0.5535 0.4311 0.2047 0.120 Uiso 1 d R . .
H2B H 0.3424 0.4185 0.2651 0.120 Uiso 1 d R . .
C3 C 0.6015(14) 0.2595(8) 0.2925(7) 0.079(3) Uani 1 d U . .
H3A H 0.5280 0.2715 0.3496 0.120 Uiso 1 d R . .
H3B H 0.7358 0.2976 0.2914 0.120 Uiso 1 d R . .
C4 C 0.6609(14) 0.1572(7) 0.2892(7) 0.075(3) Uani 1 d . . .
H4A H 0.7307 0.1379 0.3460 0.120 Uiso 1 d R . .
H4B H 0.5257 0.1203 0.2816 0.120 Uiso 1 d R . .
C5 C 0.7489(13) 0.0750(6) 0.1516(5) 0.058(2) Uani 1 d . . .
H5A H 0.6007 0.0490 0.1582 0.120 Uiso 1 d R . .
C6 C 0.8777(12) 0.0404(5) 0.0731(6) 0.052(2) Uani 1 d . . .
C7 C 0.8098(14) -0.0459(6) 0.0313(5) 0.058(2) Uani 1 d . . .
H7A H 0.6739 -0.0763 0.0508 0.120 Uiso 1 d R . .
C8 C 0.9340(14) -0.0853(6) -0.0386(6) 0.066(2) Uani 1 d . . .
H8A H 0.8905 -0.1465 -0.0637 0.120 Uiso 1 d R . .
N3 N 0.650(3) 0.2697(5) -0.0556(6) 0.142(6) Uani 0.50 d PDU A 1
O2 O 0.613(4) 0.1930(5) -0.0989(8) 0.168(5) Uani 0.50 d PDU A 1
O3 O 0.644(3) 0.3486(5) -0.0988(7) 0.146(4) Uani 0.50 d PDU A 1
O4 O 0.702(3) 0.2695(9) 0.0279(6) 0.147(5) Uani 0.50 d PDU A 1
N3' N 0.5777(14) 0.2668(10) -0.0423(6) 0.142(6) Uani 0.50 d PDU B 2
O2' O 0.4221(15) 0.2616(13) -0.1022(7) 0.168(5) Uani 0.50 d PDU B 2
O3' O 0.7384(16) 0.3236(10) -0.0552(10) 0.146(4) Uani 0.50 d PDU B 2
O4' O 0.547(3) 0.2299(11) 0.0348(7) 0.147(5) Uani 0.50 d PDU B 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'
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
_geom_angle_publ_flag
N2 Ag1 N1 172.5(3) 1_455 . ?
N2 Ag1 O1 108.1(3) 1_455 . ?
N1 Ag1 O1 74.9(3) . . ?
C3 N1 C2 114.3(9) . . ?
C3 N1 Ag1 112.0(5) . . ?
C2 N1 Ag1 109.3(6) . . ?
C5 N2 C4 118.1(7) . . ?
C5 N2 Ag1 130.1(5) . 1_655 ?
C4 N2 Ag1 111.8(5) . 1_655 ?
C1 O1 Ag1 98.9(7) . . ?
C2 C1 O1 114.0(14) . . ?
C1 C2 N1 115.9(12) . . ?
C4 C3 N1 113.4(8) . . ?
C3 C4 N2 111.8(8) . . ?
N2 C5 C6 126.6(7) . . ?
C8 C6 C7 117.3(7) 3_755 . ?
C8 C6 C5 124.8(7) 3_755 . ?
C7 C6 C5 117.9(7) . . ?
C8 C7 C6 120.4(8) . . ?
C7 C8 C6 122.2(8) . 3_755 ?
O4 N3 O2 121.7(8) . . ?
O4 N3 O3 119.4(8) . . ?
O2 N3 O3 118.8(8) . . ?
O4' N3' O3' 120.7(9) . . ?
O4' N3' O2' 118.8(8) . . ?
O3' N3' O2' 119.0(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.159(6) 1_455 ?
Ag1 N1 2.197(7) . ?
Ag1 O1 2.652(10) . ?
N1 C3 1.505(13) . ?
N1 C2 1.524(13) . ?
N2 C5 1.274(10) . ?
N2 C4 1.490(11) . ?
N2 Ag1 2.159(6) 1_655 ?
O1 C1 1.452(16) . ?
C1 C2 1.345(19) . ?
C3 C4 1.468(14) . ?
C5 C6 1.467(11) . ?
C6 C8 1.385(11) 3_755 ?
C6 C7 1.403(10) . ?
C7 C8 1.381(11) . ?
C8 C6 1.385(11) 3_755 ?
N3 O4 1.251(8) . ?
N3 O2 1.259(8) . ?
N3 O3 1.265(8) . ?
N3' O4' 1.251(8) . ?
N3' O3' 1.257(8) . ?
N3' O2' 1.267(8) . ?
