Diacetonitrile(3-{2-[8-(2-bromoethoxy)-9,10-dioxoanthracen-1-yloxy]ethyl}-1-(2-pyridylmethyl)imidazolium)silver(I) bis(hexafluoridophosphate)
Wen, Qing-Song; Zhou, Cheng-Lin; Qin, Da-Bin; Acta Crystallographica Section E 66 (2010) m1030–; doi:10.1107/S1600536810029739

data_2227071
_publ_section_title
;
 Diacetonitrile(3-{2-[8-(2-bromoethoxy)-9,10-dioxoanthracen-1-yloxy]ethyl}-1-(2-pyridylmethyl)imidazolium)silver(I)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           SI2276
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1030
_journal_paper_doi               10.1107/S1600536810029739
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (C27 H23 Br N3 O4) (C2 H3 N)2] (P F6)2'
_chemical_formula_moiety         'C31 H29 Ag Br N5 O4 2+, 2(P F6 -)'
_chemical_formula_sum            'C31 H29 Ag Br F12 N5 O4 P2'
_chemical_formula_weight         1013.31
_chemical_name_systematic
;
Diacetonitrile(3-{2-[8-(2-bromoethoxy)-9,10-dioxoanthracen-1-yloxy]ethyl}-
1-(2-pyridylmethyl)imidazolium)silver(I) bis(hexafluoridophosphate)
;
_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
_cell_angle_alpha                89.034(14)
_cell_angle_beta                 88.278(12)
_cell_angle_gamma                74.805(7)
_cell_formula_units_Z            2
_cell_length_a                   7.961(3)
_cell_length_b                   12.826(4)
_cell_length_c                   18.199(6)
_cell_measurement_reflns_used    6148
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     1792.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      116(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18740
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.952
_refine_diff_density_min         -1.238
_refine_ls_extinction_coef       0.0390(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         6327
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                5355
_reflns_number_total             6327
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2276.cif
_cod_data_source_block           I
_cod_original_cell_volume        1792.3(10)
_cod_database_code               2227071
_cod_database_fobs_code          2227071