#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:43:50 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/25/7702508.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_7702508
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            'C13 H19 Ag N4 O4'
_chemical_formula_weight         403.19
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 92.34(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.491(3)
_cell_length_b                   20.146(15)
_cell_length_c                   11.073(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1446.8(17)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3601
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.6922
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'ψ-scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.492
_refine_diff_density_min         -2.125
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       0.0000(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.444
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1859P)²+0.1565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                2645
_reflns_number_total             3323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009068i.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'MONOCLINIC' was changed to
'monoclinic' 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^)+(0.1859P)^2^+0.1565P] 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^)+(0.1859P)^2^+0.1565P] 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      P2(1)/n
_cod_database_code               7702508
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 0.22295(7) 0.57117(3) 0.63120(4) 0.0388(3) Uani 1 d .
N1 N 0.5409(9) 0.5773(2) 0.7482(4) 0.0293(11) Uani 1 d .
N2 N 0.7445(9) 0.6440(2) 0.8950(5) 0.0314(11) Uani 1 d .
N3 N 0.9187(8) 0.5769(2) 0.7451(5) 0.0303(11) Uani 1 d .
N4 N 0.7446(8) 0.5220(2) 0.9094(4) 0.0292(10) Uani 1 d .
C1 C 0.2563(10) 0.6324(3) 0.3950(5) 0.0326(13) Uani 1 d .
C2 C 0.2696(9) 0.6658(3) 0.2766(5) 0.0275(11) Uani 1 d .
C3 C 0.4609(9) 0.6836(3) 0.2307(5) 0.0319(12) Uani 1 d .
H3 H 0.5848 0.6726 0.2766 0.080 Uiso 1 d R
C4 C 0.4759(9) 0.7171(3) 0.1243(6) 0.0352(13) Uani 1 d .
H4 H 0.6087 0.7284 0.0953 0.080 Uiso 1 d R
C5 C 0.2970(10) 0.7340(3) 0.0562(5) 0.0312(12) Uani 1 d .
C6 C 0.1069(10) 0.7150(3) 0.0977(5) 0.0366(13) Uani 1 d .
H6 H -0.0159 0.7247 0.0497 0.080 Uiso 1 d R
C7 C 0.0933(10) 0.6825(3) 0.2064(5) 0.0342(13) Uani 1 d .
H7 H -0.0399 0.6715 0.2353 0.080 Uiso 1 d R
C8 C 0.5558(11) 0.6401(3) 0.8185(6) 0.0366(13) Uani 1 d .
H8A H 0.4387 0.6433 0.8684 0.080 Uiso 1 d R
H8B H 0.5511 0.6771 0.7638 0.080 Uiso 1 d R
C9 C 0.5543(10) 0.5211(3) 0.8328(5) 0.0320(12) Uani 1 d .
H9A H 0.5506 0.4806 0.7873 0.080 Uiso 1 d R
H9B H 0.4370 0.5215 0.8828 0.080 Uiso 1 d R
C10 C 0.7224(10) 0.5740(3) 0.6719(5) 0.0292(12) Uani 1 d .
H10A H 0.7180 0.6099 0.6148 0.080 Uiso 1 d R
H10B H 0.7180 0.5333 0.6271 0.080 Uiso 1 d R
C11 C 0.9195(10) 0.6393(3) 0.8156(5) 0.0355(13) Uani 1 d .
H11A H 1.0452 0.6415 0.8643 0.080 Uiso 1 d R
H11B H 0.9170 0.6765 0.7615 0.080 Uiso 1 d R
C12 C 0.7519(11) 0.5862(3) 0.9757(6) 0.0349(13) Uani 1 d .
H12A H 0.6378 0.5884 1.0281 0.080 Uiso 1 d R
H12B H 0.8764 0.5880 1.0255 0.080 Uiso 1 d R
C13 C 0.9197(10) 0.5210(3) 0.8308(6) 0.0321(12) Uani 1 d .
H13A H 1.0447 0.5228 0.8801 0.080 Uiso 1 d R
H13B H 0.9191 0.4799 0.7868 0.080 Uiso 1 d R
O1 O 0.4026(8) 0.5976(3) 0.4357(5) 0.0498(13) Uani 1 d .
O2 O 0.0919(8) 0.6388(2) 0.4522(4) 0.0417(11) Uani 1 d .
O3 O 0.3040(8) 0.7688(3) -0.0487(4) 0.0448(12) Uani 1 d .
H H 0.4592 0.7943 -0.0867 0.080 Uiso 1 d R
O1W O 0.2244(8) 0.4492(3) 0.6349(5) 0.0506(14) Uani 1 d .
H1WA H 0.1238 0.4207 0.5978 0.120 Uiso 1 d R
H1WB H 0.3639 0.4394 0.6189 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
N3 Ag1 N1 115.13(19) 1_455 .
N3 Ag1 O1W 92.42(16) 1_455 .
N1 Ag1 O1W 92.27(17) . .
N3 Ag1 O2 97.42(17) 1_455 .
N1 Ag1 O2 130.74(16) . .
O1W Ag1 O2 123.62(17) . .
N3 Ag1 O1 148.48(17) 1_455 .
N1 Ag1 O1 91.98(18) . .
O1W Ag1 O1 102.74(17) . .
O2 Ag1 O1 51.20(16) . .
C9 N1 C10 107.6(5) . .
C9 N1 C8 108.7(5) . .
C10 N1 C8 107.5(5) . .
C9 N1 Ag1 109.4(4) . .
C10 N1 Ag1 112.2(4) . .
C8 N1 Ag1 111.3(4) . .
C8 N2 C12 108.4(5) . .
C8 N2 C11 107.5(5) . .
C12 N2 C11 107.9(5) . .
C13 N3 C11 108.0(5) . .
C13 N3 C10 107.7(5) . .
C11 N3 C10 107.8(5) . .
C13 N3 Ag1 108.8(4) . 1_655
C11 N3 Ag1 109.5(4) . 1_655
C10 N3 Ag1 114.8(4) . 1_655
C13 N4 C9 108.2(5) . .
C13 N4 C12 107.2(5) . .
C9 N4 C12 107.7(5) . .
O1 C1 O2 121.2(6) . .
O1 C1 C2 120.3(6) . .
O2 C1 C2 118.5(6) . .
C7 C2 C3 116.9(5) . .
C7 C2 C1 121.7(5) . .
C3 C2 C1 121.3(5) . .
C4 C3 C2 122.2(6) . .
C3 C4 C5 119.9(6) . .
O3 C5 C6 119.1(6) . .
O3 C5 C4 122.0(6) . .
C6 C5 C4 118.9(5) . .
C7 C6 C5 120.7(6) . .
C6 C7 C2 121.4(6) . .
N2 C8 N1 112.6(5) . .
N1 C9 N4 112.7(5) . .
N1 C10 N3 111.9(5) . .
N2 C11 N3 112.6(5) . .
N2 C12 N4 112.9(5) . .
N4 C13 N3 113.0(5) . .
C1 O1 Ag1 93.2(4) . .
C1 O2 Ag1 94.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.389(6) 1_455
Ag1 N1 2.395(5) .
Ag1 O1W 2.458(6) .
Ag1 O2 2.524(5) .
Ag1 O1 2.556(5) .
N1 C9 1.468(7) .
N1 C10 1.479(8) .
N1 C8 1.486(8) .
N2 C8 1.463(8) .
N2 C12 1.467(8) .
N2 C11 1.468(8) .
N3 C13 1.472(7) .
N3 C11 1.480(8) .
N3 C10 1.483(9) .
N3 Ag1 2.389(5) 1_655
N4 C13 1.460(7) .
N4 C9 1.470(8) .
N4 C12 1.488(8) .
C1 O1 1.250(8) .
C1 O2 1.269(8) .
C1 C2 1.479(8) .
C2 C7 1.398(8) .
C2 C3 1.407(8) .
C3 C4 1.364(9) .
C4 C5 1.400(9) .
C5 O3 1.360(7) .
C5 C6 1.388(9) .
C6 C7 1.376(8) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H O2 1.22 1.65 2.638(7) 133.2 4_675
O1W H1WA O2 0.95 1.91 2.851(8) 171.2 3_566
O1W H1WB O1 0.95 1.81 2.741(7) 164.2 3_666
