Simultaneous encapsulation of an infinite T4(0)A(0)6(0) water tape and discrete water hexamers in a hydrogen-bonded Ag(i) supramolecular framework.
Han, Lu-Lu; Hu, Tuo-Ping; Chen, Jiang-Shan; Li, Zhong-Hui; Wang, Xing-Po; Zhao, Ya-Qin; Li, Xiao-Yu; Sun, Di; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8774–8780; doi:10.1039/c4dt00494a

data_7030400
_publ_section_title
;
 Simultaneous encapsulation of an infinite T4(0)A(0)6(0) water tape and
 discrete water hexamers in a hydrogen-bonded Ag(i) supramolecular
 framework.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8774
_journal_page_last               8780
_journal_paper_doi               10.1039/c4dt00494a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C40 H46 Ag2 N4 O13'
_chemical_formula_weight         1006.55
_chemical_name_systematic
; 
 ? 
;
_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                90.3790(10)
_cell_angle_beta                 102.6810(10)
_cell_angle_gamma                111.4350(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2602(8)
_cell_length_b                   13.3780(10)
_cell_length_c                   14.7418(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2007.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10860
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.9025
_exptl_absorpt_correction_T_min  0.8587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.9240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                6188
_reflns_number_total             7739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00494a2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7030400.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030400