#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:19:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179810 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010638.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_7010638
loop_
_publ_author_name
'Zheng, Shao-Liang'
'Tong, Ming-Liang'
'Zhu, Hai-Liang'
'Fang, Yue'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses and structures of three two-dimensional
 silver(I)--hexamethylenetetramine co-ordination polymers with new
 topological motifs
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2049
_journal_paper_doi               10.1039/b101539g
_journal_year                    2001
_chemical_formula_sum            'C15 H23 Ag N4 O4'
_chemical_formula_weight         431.24
_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                 94.140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.219(3)
_cell_length_b                   10.842(3)
_cell_length_c                   13.006(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1718.5(7)
_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 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       '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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4331
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.7001
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'ψ-scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0187(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+1.2975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                3541
_reflns_number_total             4146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101539g.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+1.2975P] 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^)+(0.0431P)^2^+1.2975P] 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)/c
_cod_database_code               7010638
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.001205(17) 0.068701(18) 0.105462(16) 0.04072(10) Uani 1 d . . .
O2 O -0.1086(2) 0.1953(2) 0.00176(18) 0.0585(6) Uani 1 d . . .
N1 N 0.10032(18) 0.22604(19) 0.20797(16) 0.0339(4) Uani 1 d . . .
O1 O -0.16677(18) 0.03714(19) -0.09624(18) 0.0500(5) Uani 1 d . . .
N3 N 0.2374(2) 0.2529(2) 0.35235(18) 0.0430(5) Uani 1 d . . .
C8 C -0.2579(2) 0.2282(3) -0.1187(2) 0.0449(6) Uani 1 d . . .
H8A H -0.2826 0.2983 -0.0816 0.080 Uiso 1 d R . .
C4 C 0.1682(2) 0.1644(3) 0.2920(2) 0.0436(6) Uani 1 d . . .
H4A H 0.2146 0.1044 0.2627 0.080 Uiso 1 d R . .
H4B H 0.1218 0.1220 0.3369 0.080 Uiso 1 d R . .
C7 C -0.1718(2) 0.1461(3) -0.0675(2) 0.0408(6) Uani 1 d . . .
C9 C -0.3025(2) 0.2064(2) -0.2122(2) 0.0419(6) Uani 1 d . . .
H9A H -0.2769 0.1350 -0.2470 0.080 Uiso 1 d R . .
C3 C 0.1756(2) 0.2894(3) 0.1419(2) 0.0404(6) Uani 1 d . . .
H3A H 0.1334 0.3306 0.0869 0.080 Uiso 1 d R . .
H3B H 0.2212 0.2293 0.1117 0.080 Uiso 1 d R . .
C10 C -0.3868(2) 0.2813(3) -0.2697(2) 0.0452(7) Uani 1 d . . .
C11 C -0.4164(3) 0.2539(4) -0.3711(3) 0.0686(10) Uani 1 d . . .
H11A H -0.3818 0.1869 -0.4046 0.080 Uiso 1 d R . .
C1 C 0.3085(2) 0.3158(3) 0.2830(2) 0.0486(7) Uani 1 d . . .
H1A H 0.3564 0.2570 0.2542 0.080 Uiso 1 d R . .
H1B H 0.3529 0.3750 0.3218 0.080 Uiso 1 d R . .
C15 C -0.4387(3) 0.3794(3) -0.2255(3) 0.0581(9) Uani 1 d . . .
H15A H -0.4220 0.3994 -0.1541 0.080 Uiso 1 d R . .
C13 C -0.5465(3) 0.4194(4) -0.3823(4) 0.0837(15) Uani 1 d . . .
H13A H -0.6037 0.4654 -0.4194 0.080 Uiso 1 d R . .
C12 C -0.4960(4) 0.3236(5) -0.4274(4) 0.0899(15) Uani 1 d . . .
H12A H -0.5162 0.3050 -0.4984 0.080 Uiso 1 d R . .
C14 C -0.5177(3) 0.4476(3) -0.2823(4) 0.0744(13) Uani 1 d . . .
H14A H -0.5492 0.5182 -0.2512 0.080 Uiso 1 d R . .
N2 N 0.09910(18) 0.41242(18) 0.31416(16) 0.0323(4) Uani 1 d . . .
C6 C 0.1742(2) 0.4708(2) 0.2445(2) 0.0400(6) Uani 1 d . . .
H6A H 0.2187 0.5305 0.2827 0.080 Uiso 1 d R . .
H6B H 0.1319 0.5133 0.1904 0.080 Uiso 1 d R . .
C5 C 0.0318(2) 0.3198(2) 0.25421(19) 0.0344(5) Uani 1 d . . .
H5A H -0.0170 0.2800 0.2984 0.080 Uiso 1 d R . .
H5B H -0.0119 0.3614 0.2005 0.080 Uiso 1 d R . .
C2 C 0.1661(2) 0.3453(3) 0.3952(2) 0.0411(6) Uani 1 d . . .
H2A H 0.2109 0.4040 0.4343 0.080 Uiso 1 d R . .
H2B H 0.1192 0.3058 0.4414 0.080 Uiso 1 d R . .
N4 N 0.24512(19) 0.3801(2) 0.19920(18) 0.0431(5) Uani 1 d . . .
O1W O -0.0980(4) 0.4467(3) 0.0310(3) 0.1193(15) Uani 1 d . . .
H1WA H -0.0985 0.3598 0.0145 0.120 Uiso 1 d R . .
H1WB H -0.1801 0.4743 0.0220 0.120 Uiso 1 d R . .
O2W O -0.3318(4) 0.5422(4) 0.0105(3) 0.1247(15) Uani 1 d . . .
H2WA H -0.3049 0.6264 0.0488 0.120 Uiso 1 d R . .
H2WB H -0.3219 0.5721 -0.0599 0.120 Uiso 1 d 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
_geom_angle_publ_flag
O2 Ag1 O1 137.47(9) . 3 ?
O2 Ag1 N2 112.80(8) . 2_545 ?
O1 Ag1 N2 98.53(8) 3 2_545 ?
O2 Ag1 N1 98.62(8) . . ?
O1 Ag1 N1 88.50(8) 3 . ?
N2 Ag1 N1 120.71(7) 2_545 . ?
O2 Ag1 Ag1 78.48(6) . 3 ?
O1 Ag1 Ag1 70.95(6) 3 3 ?
N2 Ag1 Ag1 94.24(5) 2_545 3 ?
N1 Ag1 Ag1 142.11(5) . 3 ?
C7 O2 Ag1 118.04(18) . . ?
C7 O2 O1W 122.46(19) . . ?
Ag1 O2 O1W 119.50(12) . . ?
C5 N1 C3 108.3(2) . . ?
C5 N1 C4 108.3(2) . . ?
C3 N1 C4 107.5(2) . . ?
C5 N1 Ag1 115.62(15) . . ?
C3 N1 Ag1 108.29(15) . . ?
C4 N1 Ag1 108.54(15) . . ?
C7 O1 Ag1 123.00(19) . 3 ?
C1 N3 C2 108.1(2) . . ?
C1 N3 C4 108.6(2) . . ?
C2 N3 C4 108.4(2) . . ?
C9 C8 C7 122.3(3) . . ?
N3 C4 N1 111.7(2) . . ?
O1 C7 O2 125.1(3) . . ?
O1 C7 C8 118.7(3) . . ?
O2 C7 C8 116.1(3) . . ?
C8 C9 C10 126.6(3) . . ?
N4 C3 N1 112.3(2) . . ?
C11 C10 C15 117.9(3) . . ?
C11 C10 C9 119.5(3) . . ?
C15 C10 C9 122.5(3) . . ?
C10 C11 C12 120.7(4) . . ?
N3 C1 N4 112.0(2) . . ?
C10 C15 C14 120.7(4) . . ?
C14 C13 C12 119.3(4) . . ?
C13 C12 C11 120.5(5) . . ?
C13 C14 C15 120.9(4) . . ?
C6 N2 C2 108.2(2) . . ?
C6 N2 C5 108.24(19) . . ?
C2 N2 C5 107.4(2) . . ?
C6 N2 Ag1 109.09(15) . 2 ?
C2 N2 Ag1 108.26(15) . 2 ?
C5 N2 Ag1 115.45(15) . 2 ?
N4 C6 N2 111.8(2) . . ?
N1 C5 N2 111.8(2) . . ?
N3 C2 N2 112.3(2) . . ?
C6 N4 C1 108.4(2) . . ?
C6 N4 C3 108.5(2) . . ?
C1 N4 C3 108.3(2) . . ?
O2 O1W O2W 106.94(18) . . ?
O1W O2W N3 83.73(14) . 2 ?
O1W O2W N4 77.95(15) . 3_565 ?
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 O2 2.289(2) . ?
Ag1 O1 2.336(2) 3 ?
Ag1 N2 2.377(2) 2_545 ?
Ag1 N1 2.433(2) . ?
Ag1 Ag1 3.1199(7) 3 ?
O2 C7 1.262(4) . ?
O2 O1W 2.754(4) . ?
N1 C5 1.473(3) . ?
N1 C3 1.473(3) . ?
N1 C4 1.483(3) . ?
O1 C7 1.242(4) . ?
O1 Ag1 2.336(2) 3 ?
N3 C1 1.464(4) . ?
N3 C2 1.465(4) . ?
N3 C4 1.468(4) . ?
C8 C9 1.318(4) . ?
C8 C7 1.498(4) . ?
C9 C10 1.472(4) . ?
C3 N4 1.468(4) . ?
C10 C11 1.376(5) . ?
C10 C15 1.384(5) . ?
C11 C12 1.397(5) . ?
C1 N4 1.467(4) . ?
C15 C14 1.387(5) . ?
C13 C14 1.357(7) . ?
C13 C12 1.362(7) . ?
N2 C6 1.478(3) . ?
N2 C2 1.478(3) . ?
N2 C5 1.483(3) . ?
N2 Ag1 2.377(2) 2 ?
C6 N4 1.462(4) . ?
O1W O2W 3.032(7) . ?
O2W N3 3.072(5) 2 ?
