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_7151397
_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 H42 N6 Pt 4+), (Cl4 Zn 2-)1.5, (Cl 1-), 2(H2 O)'
_chemical_formula_sum            'C22 H46 Cl7 N6 O2 Pt Zn1.5'
_chemical_formula_weight         967.98
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_date             1999-06-03
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   14.724(5)
_cell_length_b                   14.724(5)
_cell_length_c                   55.80(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_volume                     10477(5)
_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)'
_computing_structure_refinement  'RAELS96, (Rae, 1996)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device_type  Nonius-CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6497
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        -8.1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.573
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Coppens et al (1965)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5736.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.2
_refine_diff_density_min         -0.8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.932
_refine_ls_goodness_of_fit_ref   1.964
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1480
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/esd_max         0.1
_refine_ls_shift/esd_mean        0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0016|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1020
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                1480
_reflns_number_total             2066
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b212326f.txt
_cod_data_source_block           PTTRIIMINE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.0016|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.0016|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10476(6)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C22 H46 Cl7 N6 O2 Pt1 Zn1.5 '
_cod_database_code               7151397