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

data_4322964
_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            'C12 H31 Cl3 Cu N10 O14'
_chemical_formula_weight         709.36
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                87.74(1)
_cell_angle_beta                 85.51(1)
_cell_angle_gamma                70.95(1)
_cell_formula_units_Z            4
_cell_length_a                   9.489(1)
_cell_length_b                   12.340(2)
_cell_length_c                   24.496(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2702.6(7)
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10124
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_diffrn_reflns_theta_min         1.67
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.306
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_refine_ls_R_factor_obs          0.0921
_refine_ls_shift/esd_max         0.070
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+48.5312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3340
_refine_ls_wR_factor_obs         0.2744
_reflns_number_observed          4918
_reflns_number_total             9499
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980243g_1.cif
_cod_data_source_block           1193eh4
_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^)+(0.0981P)^2^+48.5312P] 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^)+(0.0981P)^2^+48.5312P] 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_database_code               4322964