Specificity in template syntheses of hexaaza-macrobicyclic cages: [Pt(Me5-tricosatrieneN6)]4+ and [Pt(Me5-tricosaneN6)]4+
Kylie N. Brown; Rodney J. Geue; Trevor W. Hambley; David C. R. Hockless; A. David Rae; Alan M. Sargeson; Org. Biomol. Chem. 1 (2003) 1598–1608; doi:10.1039/b212326f

data_7151396
_publ_section_title
;
 Specificity in template syntheses of hexaaza-macrobicyclic cages:
 [Pt(Me5-tricosatrieneN6)]4+ and [Pt(Me5-tricosaneN6)]4+
;
_journal_issue                   9
_journal_name_full               'Org. Biomol. Chem.'
_journal_page_first              1598
_journal_page_last               1608
_journal_paper_doi               10.1039/b212326f
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety
;
(C22 H48 N6 Pt 4+)0.877, (C22 H47 N6 Pt 3+)0.123,
(Cl3 H2 O Zn 1-)2.123, (Cl4 Zn 2-)0.877, (H2 O) 
;
_chemical_formula_sum            'C22 H54.123 Cl9.877 N6 O3.123 Pt Zn3'
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_symmetry_cell_setting           monoclinic
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_audit_update_record
;
?
;
_cell_angle_alpha                90
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_cell_length_c                   13.680(4)
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_cell_measurement_temperature    296.2
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      19.0
_cell_volume                     4360(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
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_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
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_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4111
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        -1.66
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.454
_exptl_absorpt_correction_T_max  0.245
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_F_000             2356.06
_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.86
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0500
_refine_ls_shift/su_mean         0.0560
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0379
_refine_ls_wR_factor_ref         0.0364
_reflns_number_gt                3276
_reflns_number_total             4007
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b212326f.txt
_cod_data_source_block           kb6
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
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'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
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'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_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_contact_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_contact_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'.

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

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' 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_sg_symbol_H-M      'C c        '
_cod_original_formula_sum        'C22 H54.123 Cl9.877 N6 O3.123 Pt Zn3 '
_cod_database_code               7151396