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_7055965
_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            'C25 H19 Ag N6 O3'
_chemical_formula_weight         559.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_audit_update_record
;
2016-11-14 deposited with the CCDC.
2017-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                67.835(10)
_cell_angle_beta                 82.451(7)
_cell_angle_gamma                76.606(8)
_cell_formula_units_Z            2
_cell_length_a                   7.1538(5)
_cell_length_b                   12.9587(15)
_cell_length_c                   13.2859(14)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.7282
_cell_measurement_theta_min      4.1596
_cell_volume                     1108.3(2)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_molecular_graphics    MERCURY
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10036
_diffrn_reflns_theta_full        69.96
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    7.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.063
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         10038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+16.6127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2873
_refine_ls_wR_factor_ref         0.2934
_reflns_number_gt                8612
_reflns_number_total             10038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6nj03555h2.cif
_cod_data_source_block           claire1twin_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7055960--7055969.cif.'
_cod_original_cell_volume        1108.29(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055965