A controllable and dynamic assembly system based on discrete metallocages
Chen, Qihui; Jiang, Feilong; Yuan, Daqiang; Lyu, Guangxun; Chen, Lian; Hong, Maochun; Chemical Science 5 (2014) 483–; doi:10.1039/c3sc52442f

data_1513643
_publ_section_title
;
 A controllable and dynamic assembly system based on discrete metallocages
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              483
_journal_paper_doi               10.1039/c3sc52442f
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C92 H84 Ag6 N12 O24'
_chemical_formula_weight         2388.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.065(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.213(4)
_cell_length_b                   23.949(5)
_cell_length_c                   18.894(4)
_cell_measurement_temperature    123(2)
_cell_volume                     7084(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27871
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7988
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.859
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.1028
_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^)+(0.2000P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3125
_refine_ls_wR_factor_ref         0.3321
_reflns_number_gt                5946
_reflns_number_total             8241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52442f.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2019-06-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C46 H42 Ag3 N6 O12'
_cod_original_formula_weight         1194.47
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1513643