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_7058523
_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         'C90 H72 Cu2 N12 O4 S'
_chemical_formula_sum            'C90 H72 Cu2 N12 O4 S'
_chemical_formula_weight         1544.74
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 107.5170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6261(11)
_cell_length_b                   13.7166(6)
_cell_length_c                   29.3214(11)
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.051
_cell_measurement_theta_min      2.483
_cell_volume                     8294.5(6)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46462
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+6.2370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                6141
_reflns_number_total             7316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj02105a2.cif
_cod_data_source_block           d19985
_cod_depositor_comments
'Adding full bibliography for 7058521--7058524.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7058523