Aminotriazines as Locking Fragments in Macrocyclic Synthesis
Paul V. Bernhardt; Elizabeth J. Hayes; Inorganic Chemistry 37 (1998) 4214–4219; doi:10.1021/ic980243g

data_4322965
_publ_section_title
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 Aminotriazines as Locking Fragments in Macrocyclic Synthesis
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4214
_journal_page_last               4219
_journal_paper_doi               10.1021/ic980243g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C24 H54 Cl4 Cu2 N18 O20'
_chemical_formula_weight         1183.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yac'
_symmetry_space_group_name_H-M   'C 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.82(2)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            4
_cell_length_a                   18.624(8)
_cell_length_b                   17.160(2)
_cell_length_c                   15.998(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     4522(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        XTAL
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-2 theta 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  0.0893
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4087
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_diffrn_reflns_theta_min         1.71
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
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_refine_diff_density_max         1.437
_refine_diff_density_min         -2.063
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_refine_ls_extinction_method     none
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1885P)^2^+4.0423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2653
_refine_ls_wR_factor_obs         0.2344
_reflns_number_observed          2881
_reflns_number_total             3957
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980243g_2.cif
_cod_data_source_block           1234eh7
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1885P)^2^+4.0423P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.1885P)^2^+4.0423P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4521.8(26)
_cod_original_sg_symbol_H-M      'C 1 2/c 1'
_cod_database_code               4322965