#------------------------------------------------------------------------------
#$Date: 2019-11-01 18:04:39 +0200 (Fri, 01 Nov 2019) $
#$Revision: 220620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/25/1552549.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_1552549
loop_
_publ_author_name
'Soe, Eaindar'
'Ehlke, Beatriz'
'Oliver, Scott R. J.'
_publ_section_title
;
 A Cationic Silver Pyrazine Coordination Polymer with High Capacity Anion
 Uptake from Water.
;
_journal_issue                   13
_journal_name_full               'Environmental science & technology'
_journal_page_first              7663
_journal_page_last               7672
_journal_paper_doi               10.1021/acs.est.9b01633
_journal_volume                  53
_journal_year                    2019
_chemical_formula_sum            'C4 H4 Ag N3 O3'
_chemical_formula_weight         249.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90.147(11)
_cell_angle_beta                 95.880(14)
_cell_angle_gamma                90.159(19)
_cell_formula_units_Z            2
_cell_length_a                   3.4831(7)
_cell_length_b                   6.4226(12)
_cell_length_c                   14.177(3)
_cell_measurement_reflns_used    2358
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      3.17
_cell_volume                     315.48(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1580
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.833
_diffrn_reflns_theta_min         3.172
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.745763
_exptl_absorpt_correction_T_min  0.457561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_refine_diff_density_max         2.343
_refine_diff_density_min         -2.519
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1580
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0484
_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)+(0.0485P)²+3.4057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1501
_reflns_number_total             1580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            es9b01633_si_002.cif
_cod_data_source_block           twin5_full
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1552549
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag -1.0617(2) 0.10663(11) -0.75029(5) 0.01743(18) Uani 1 1 d . .
O1C O -1.593(2) 0.4458(9) -0.6788(5) 0.0190(14) Uani 1 1 d . U
O2C O -1.362(2) 0.4462(10) -0.8160(4) 0.0193(14) Uani 1 1 d . U
O3C O -1.548(2) 0.7340(8) -0.7556(5) 0.0182(13) Uani 1 1 d . U
N1C N -1.5011(19) 0.5437(9) -0.7504(6) 0.0111(13) Uani 1 1 d . U
N1 N -1.023(2) 0.0428(11) -0.5964(5) 0.0110(14) Uani 1 1 d . .
N2 N -1.018(2) 0.0429(11) -0.9035(5) 0.0121(14) Uani 1 1 d . .
C1 C -1.088(2) 0.1888(13) -0.5322(6) 0.0133(16) Uani 1 1 d . .
H1 H -1.152307 0.325639 -0.553682 0.016 Uiso 1 1 calc R U
C2 C -1.067(2) 0.1481(12) -0.4359(6) 0.0114(17) Uani 1 1 d . .
H2 H -1.115693 0.255950 -0.392759 0.014 Uiso 1 1 calc R U
C3 C -1.088(2) -0.1506(13) -0.9403(6) 0.0122(17) Uani 1 1 d . .
H3 H -1.153144 -0.259935 -0.899743 0.015 Uiso 1 1 calc R U
C4 C -0.932(2) 0.1925(13) -0.9642(6) 0.0120(15) Uani 1 1 d . .
H4 H -0.884132 0.330150 -0.941231 0.014 Uiso 1 1 calc R U
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'
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'
H H 0.0000 0.0000 '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 N2 157.4(2) . .
N1 Ag1 O2C 120.1(2) . .
N2 Ag1 O2C 82.3(2) . .
N1C O2C Ag1 109.3(5) . .
O3C N1C O2C 120.4(8) . .
O3C N1C O1C 120.0(8) . .
O2C N1C O1C 119.6(6) . .
C2 N1 C1 117.3(7) 2_354 .
C2 N1 Ag1 120.0(6) 2_354 .
C1 N1 Ag1 122.7(6) . .
C4 N2 C3 116.7(7) . .
C4 N2 Ag1 122.4(6) . .
C3 N2 Ag1 120.9(6) . .
N1 C1 C2 122.6(8) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
N1 C2 C1 120.1(8) 2_354 .
N1 C2 H2 120.0 2_354 .
C1 C2 H2 120.0 . .
N2 C3 C4 121.6(8) . 2_353
N2 C3 H3 119.2 . .
C4 C3 H3 119.2 2_353 .
N2 C4 C3 121.6(8) . 2_353
N2 C4 H4 119.2 . .
C3 C4 H4 119.2 2_353 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.211(7) .
Ag1 N2 2.229(7) .
Ag1 O2C 2.558(6) .
O1C N1C 1.264(9) .
O2C N1C 1.257(9) .
O3C N1C 1.235(8) .
N1 C2 1.336(11) 2_354
N1 C1 1.342(10) .
N2 C4 1.346(10) .
N2 C3 1.358(11) .
C1 C2 1.386(11) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.388(11) 2_353
C3 H3 0.9500 .
C4 H4 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ag1 O2C N1C O3C 156.7(7) . .
Ag1 O2C N1C O1C -23.4(9) . .
C2 N1 C1 C2 0.0(14) 2_354 .
Ag1 N1 C1 C2 179.5(6) . .
N1 C1 C2 N1 0.0(14) . 2_354
C4 N2 C3 C4 0.7(13) . 2_353
Ag1 N2 C3 C4 179.1(6) . 2_353
C3 N2 C4 C3 -0.7(13) . 2_353
Ag1 N2 C4 C3 -179.1(6) . 2_353
