Rapid access to sulfate-encapsulated symmetrical and asymmetrical capsules based on silver–pyrazole complex cations
Chou, Chang-Chuan; Lai, Yu-Ting; Yang, Chia-Chi; Kuo, Ting-Sen; New Journal of Chemistry 43 (2019) 10680–; doi:10.1039/C9NJ02105A

data_7058522
_publ_section_title
;
 Rapid access to sulfate-encapsulated symmetrical and asymmetrical
 capsules based on silver--pyrazole complex cations
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10680
_journal_paper_doi               10.1039/C9NJ02105A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C55 H102 Ag2 N10 O5 S'
_chemical_formula_sum            'C55 H102 Ag2 N10 O5 S'
_chemical_formula_weight         1231.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2019-04-01 deposited with the CCDC.    2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                95.8130(10)
_cell_angle_beta                 105.9260(10)
_cell_angle_gamma                94.0010(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6173(4)
_cell_length_b                   14.1867(5)
_cell_length_c                   20.5791(5)
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.35
_cell_volume                     3227.79(18)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            109214
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         11355
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+5.6520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                9976
_reflns_number_total             11355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj02105a2.cif
_cod_data_source_block           d18483
_cod_depositor_comments
'Adding full bibliography for 7058521--7058524.cif.'
_cod_database_code               7058522