Receptor versatility of tris(pyridin-1-ium-2-ylmethyl)amine in anion binding through hydrogen bonding
Sugimoto, Hideki; Miyake, Hiroyuki; Tsukube, Hiroshi; Journal of the Chemical Society, Dalton Transactions  (2002) 4535–; doi:10.1039/b209331f

data_7012258
_publ_section_title
;
 Receptor versatility of tris(pyridin-1-ium-2-ylmethyl)amine in anion
 binding through hydrogen bonding
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4535
_journal_paper_doi               10.1039/b209331f
_journal_year                    2002
_chemical_formula_moiety         'C38 H50 Br2 F24 N9 O P4 '
_chemical_formula_sum            'C38 H50 Br2 F24 N9 O P4'
_chemical_formula_weight         1388.54
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.25(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   9.366(7)
_cell_length_c                   24.667(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     10896(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
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_diffrn_measurement_device_type  'Rigaku AFC7R'
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        1.44
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     698
_refine_ls_number_reflns         5824
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          -0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2287
_reflns_number_gt                5824
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_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b209331f.txt
_cod_data_source_block           '[tpaBrH3](PF6)2'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        10895(8)
_cod_original_formula_sum        'C38 H50 Br2 F24 N9 O P4 '
_cod_database_code               7012258