Effect of the size of discrete anions on the nuclearity of a complex cation
Patra, Goutam K.; Goldberg, Israel; De, Senjuti; Datta, Dipankar; CrystEngComm 9 (2007) 828–; doi:10.1039/b706781j

data_7202946
_publ_section_title
;
 Effect of the size of discrete anions on the nuclearity of a complex
 cation
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              828
_journal_paper_doi               10.1039/b706781j
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C40 H28 Ag N4, C F3 O3 S'
_chemical_formula_sum            'C41 H28 Ag F3 N4 O3 S'
_chemical_formula_weight         821.60
_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                77.7882(5)
_cell_angle_beta                 81.4908(5)
_cell_angle_gamma                76.7651(5)
_cell_formula_units_Z            2
_cell_length_a                   11.2181(2)
_cell_length_b                   11.6140(1)
_cell_length_c                   13.7958(2)
_cell_measurement_reflns_used    6030
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.53
_cell_volume                     1700.70(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega 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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16693
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.8998
_exptl_absorpt_correction_T_min  0.8133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+1.0692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                7012
_reflns_number_total             7965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706781j.txt
_cod_data_source_block           2
_cod_original_cell_volume        1700.71(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202946