The water-soluble argentivorous molecule: Ag(+)-π interactions in water.
Habata, Yoichi; Okeda, Yoko; Ikeda, Mari; Kuwahara, Shunsuke; Organic & biomolecular chemistry 11 (2013) 4265–4270; doi:10.1039/c3ob40125a

data_7153764
_publ_section_title
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 The water-soluble argentivorous molecule: Ag(+)-\p interactions in water.
;
_journal_issue                   25
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4265
_journal_page_last               4270
_journal_paper_doi               10.1039/c3ob40125a
_journal_volume                  11
_journal_year                    2013
_chemical_formula_sum            'C36 H40 Br4 N4'
_chemical_formula_weight         848.36
_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                95.954(8)
_cell_angle_beta                 96.675(8)
_cell_angle_gamma                96.258(8)
_cell_formula_units_Z            1
_cell_length_a                   7.399(3)
_cell_length_b                   9.641(5)
_cell_length_c                   12.392(6)
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    100
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     866.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0420
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    4.675
_exptl_absorpt_correction_T_max  0.4579
_exptl_absorpt_correction_T_min  0.3442
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.29
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_refine_ls_number_reflns         3794
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_refine_ls_R_factor_gt           0.0966
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2542
_refine_ls_wR_factor_ref         0.2815
_reflns_number_gt                2582
_reflns_number_total             3794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob40125a.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153764