Counteranion-Controlled Water Cluster Recognition in a Protonated Octaamino Cryptand
P. S. Lakshminarayanan; D. Krishna Kumar; Pradyut Ghosh; Inorganic Chemistry 44 (2005) 7540–7546; doi:10.1021/ic051191f

data_4309788
_publ_section_title
;
Counteranion-Controlled Water Cluster Recognition in a Protonated Octaamino
Cryptand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7540
_journal_page_last               7546
_journal_paper_doi               10.1021/ic051191f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H62 I4 N8 O6.57'
_chemical_formula_weight         1219.74
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 104.511(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.002(3)
_cell_length_b                   20.058(4)
_cell_length_c                   17.647(4)
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SMART 3'
_computing_molecular_graphics    'PLATON, 'MERCURY 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22962
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            BROWNISH_YELLOW
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2394
_exptl_crystal_size_max          0.78mm
_exptl_crystal_size_mid          0.54mm
_exptl_crystal_size_min          0.31mm
_refine_diff_density_max         2.842
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8415
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0601
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+23.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                7068
_reflns_number_total             8415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051191fsi20050717_064216.cif
_cod_data_source_block           kklak90m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        4798.2(18)
_cod_database_code               4309788