Ag(i) bipyridyl coordination polymers containing functional anions
Dodds, Christopher A.; Hobday, Claire L.; Kennedy, Alan R.; McKellar, Scott C.; Smillie, Katy; Walls, Aiden; New J. Chem. 41 (2017) 1574–; doi:10.1039/C6NJ03555H

data_7055968
_publ_section_title
;
 Ag(i) bipyridyl coordination polymers containing functional anions
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              1574
_journal_paper_doi               10.1039/C6NJ03555H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C19 H15 Ag N4 O3'
_chemical_formula_weight         455.22
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                71.640(3)
_cell_angle_beta                 78.179(3)
_cell_angle_gamma                78.327(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0038(5)
_cell_length_b                   13.3770(7)
_cell_length_c                   14.2918(8)
_cell_measurement_reflns_used    6874
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.02
_cell_volume                     1757.03(16)
_computing_data_collection       'Denzo & Collect'
_computing_data_reduction        sadabs
_computing_molecular_graphics    MERCURY
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1315
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26245
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.336
_diffrn_reflns_theta_min         1.622
_diffrn_source                   tube
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       shard
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         26245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15414
_reflns_number_total             26245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03555h2.cif
_cod_data_source_block           shelx_Ag_L1_sal
_cod_depositor_comments
'Adding full bibliography for 7055960--7055969.cif.'
_cod_original_cell_volume        1757.03(17)
_cod_database_code               7055968
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56516