A Cationic Silver Pyrazine Coordination Polymer with High Capacity Anion Uptake from Water.
Soe, Eaindar; Ehlke, Beatriz; Oliver, Scott R. J.; Environmental science & technology 53 (2019) 7663–7672; doi:10.1021/acs.est.9b01633

data_1552549
_publ_section_title
;
 A Cationic Silver Pyrazine Coordination Polymer with High Capacity Anion
 Uptake from Water.
;
_journal_issue                   13
_journal_name_full               'Environmental science &amp; 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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0485P)^2^+3.4057P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              43526
_shelx_hkl_checksum              91220