#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:43:50 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/25/7702513.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_7702513
loop_
_publ_author_name
'Zheng, Shao-Liang'
'Tong, Ming-Liang'
'Yu, Xiao-Lan'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses and structures of six chain-, ladder- and grid-like
 co-ordination polymers constructed from μ-hexamethylenetetramine and
 silver salts
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              586
_journal_paper_doi               10.1039/b009068i
_journal_year                    2001
_chemical_formula_sum            'C16 H36 Ag2 N8 O8'
_chemical_formula_weight         684.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                76.75(2)
_cell_angle_beta                 79.47(2)
_cell_angle_gamma                87.49(2)
_cell_formula_units_Z            1
_cell_length_a                   6.563(2)
_cell_length_b                   9.187(6)
_cell_length_c                   10.553(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     608.9(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3243
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.6906
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'ψ-scans (North et al., 1968)'
_exptl_crystal_colour            courless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0414
_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)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                2668
_reflns_number_total             3230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009068i.txt
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_ambient_temperature' was replaced with
'_diffrn_ambient_temperature'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'TRICLINIC' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702513
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_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.13590(5) 0.05672(3) 0.37213(3) 0.03169(14) Uani 1 d .
O1 O -0.1995(5) 0.2027(3) 0.5837(4) 0.0425(8) Uani 1 d .
O2 O 0.1367(5) 0.2384(3) 0.5032(4) 0.0437(8) Uani 1 d .
N1 N 0.4784(5) 0.1329(4) 0.2540(3) 0.0289(7) Uani 1 d .
N2 N 0.7278(6) 0.1032(5) 0.0586(4) 0.0402(9) Uani 1 d .
N3 N 0.8527(5) 0.1289(4) 0.2573(3) 0.0279(7) Uani 1 d .
N4 N 0.6968(6) 0.3426(4) 0.1215(4) 0.0374(8) Uani 1 d .
C1 C 0.5231(7) 0.0611(5) 0.1377(4) 0.0374(9) Uani 1 d .
H1A H 0.4193 0.0909 0.0834 0.080 Uiso 1 d R
H1B H 0.5167 -0.0456 0.1687 0.080 Uiso 1 d R
C2 C 0.6411(6) 0.0879(4) 0.3345(4) 0.0299(8) Uani 1 d .
H2A H 0.6159 0.1357 0.4079 0.080 Uiso 1 d R
H2B H 0.6346 -0.0182 0.3694 0.080 Uiso 1 d R
C3 C 0.4912(7) 0.2977(5) 0.2030(5) 0.0346(9) Uani 1 d .
H3A H 0.4666 0.3459 0.2761 0.080 Uiso 1 d R
H3B H 0.3856 0.3299 0.1505 0.080 Uiso 1 d R
C4 C 0.8853(7) 0.0568(6) 0.1411(5) 0.0398(10) Uani 1 d .
H4A H 0.8797 -0.0499 0.1728 0.080 Uiso 1 d R
H4B H 1.0203 0.0822 0.0892 0.080 Uiso 1 d R
C5 C 0.8544(7) 0.2932(5) 0.2059(5) 0.0360(9) Uani 1 d .
H5A H 0.9893 0.3246 0.1568 0.080 Uiso 1 d R
H5B H 0.8264 0.3404 0.2796 0.080 Uiso 1 d R
C6 C 0.7353(8) 0.2666(6) 0.0110(4) 0.0470(12) Uani 1 d .
H6A H 0.8690 0.2953 -0.0414 0.080 Uiso 1 d R
H6B H 0.6330 0.2977 -0.0441 0.080 Uiso 1 d R
C7 C -0.0404(7) 0.2833(4) 0.5460(4) 0.0329(8) Uani 1 d .
C8 C -0.0667(8) 0.4466(5) 0.5550(5) 0.0459(12) Uani 1 d .
H8A H -0.0361 0.4565 0.6382 0.080 Uiso 1 d R
H8B H -0.2090 0.4747 0.5532 0.080 Uiso 1 d R
O1W O 0.2512(6) 0.3358(4) 0.9113(4) 0.0590(10) Uani 1 d .
H1WA H 0.2953 0.3432 0.8194 0.080 Uiso 1 d R
H1WB H 0.2881 0.4380 0.9097 0.080 Uiso 1 d R
O2W O 0.4146(6) 0.3232(5) 0.6491(4) 0.0649(11) Uani 1 d .
H2WA H 0.3173 0.3335 0.5858 0.080 Uiso 1 d R
H2WB H 0.5539 0.3081 0.5997 0.080 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
O1 Ag1 N3 113.37(11) 2_556 1_455
O1 Ag1 O2 131.87(13) 2_556 .
N3 Ag1 O2 104.53(11) 1_455 .
O1 Ag1 N1 96.89(12) 2_556 .
N3 Ag1 N1 117.42(12) 1_455 .
O2 Ag1 N1 90.68(11) . .
O1 Ag1 Ag1 76.38(9) 2_556 2_556
N3 Ag1 Ag1 93.54(9) 1_455 2_556
O2 Ag1 Ag1 72.65(9) . 2_556
N1 Ag1 Ag1 147.97(8) . 2_556
C7 O1 Ag1 115.1(3) . 2_556
C7 O2 Ag1 114.2(3) . .
C7 O2 O2W 107.3(3) . .
Ag1 O2 O2W 135.84(16) . .
C2 N1 C3 107.8(3) . .
C2 N1 C1 108.5(3) . .
C3 N1 C1 108.0(3) . .
C2 N1 Ag1 113.3(2) . .
C3 N1 Ag1 111.5(2) . .
C1 N1 Ag1 107.6(2) . .
C4 N2 C1 109.3(4) . .
C4 N2 C6 109.0(4) . .
C1 N2 C6 108.8(4) . .
C5 N3 C2 107.1(3) . .
C5 N3 C4 107.9(3) . .
C2 N3 C4 107.8(3) . .
C5 N3 Ag1 109.7(2) . 1_655
C2 N3 Ag1 116.5(2) . 1_655
C4 N3 Ag1 107.4(2) . 1_655
C6 N4 C5 108.8(4) . .
C6 N4 C3 109.3(3) . .
C5 N4 C3 107.7(3) . .
N2 C1 N1 111.4(3) . .
N1 C2 N3 112.3(3) . .
N4 C3 N1 111.2(3) . .
N2 C4 N3 111.6(3) . .
N4 C5 N3 112.1(3) . .
N4 C6 N2 111.4(4) . .
O2 C7 O1 124.7(4) . .
O2 C7 C8 118.5(4) . .
O1 C7 C8 116.8(4) . .
C8 C8 C7 114.1(5) 2_566 .
O2W O1W N4 96.91(16) . 2_666
O1 O2W O1W 121.14(19) 1_655 .
O1 O2W O2 109.96(17) 1_655 .
O1W O2W O2 116.35(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.355(3) 2_556
Ag1 N3 2.390(3) 1_455
Ag1 O2 2.400(3) .
Ag1 N1 2.411(3) .
Ag1 Ag1 2.9437(11) 2_556
O1 C7 1.256(5) .
O1 Ag1 2.355(3) 2_556
O2 C7 1.255(5) .
O2 O2W 2.830(5) .
N1 C2 1.472(5) .
N1 C3 1.486(5) .
N1 C1 1.499(5) .
N2 C4 1.459(6) .
N2 C1 1.463(6) .
N2 C6 1.470(7) .
N3 C5 1.483(5) .
N3 C2 1.492(5) .
N3 C4 1.501(5) .
N3 Ag1 2.390(3) 1_655
N4 C6 1.469(7) .
N4 C5 1.476(5) .
N4 C3 1.481(5) .
C7 C8 1.525(6) .
C8 C8 1.503(9) 2_566
O1W O2W 2.805(6) .
O1W N4 2.923(6) 2_666
O2W O1 2.754(5) 1_655
