Structure-Reactivity Studies in Copper(II)-Catalyzed Phosphodiester Hydrolysis
Eric L. Hegg; Stephen H. Mortimore; Chin Li Cheung; Jennifer E. Huyett; Douglas R. Powell; Judith N. Burstyn; Inorganic Chemistry 38 (1999) 2961–2968; doi:10.1021/ic981087g

data_4322065
_publ_contact_author
; 
    Prof. Judith N. Burstyn 
    Department of Chemistry 
    University of Wisconsin 
    Madison, WI  53706-1396  USA 
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_publ_contact_author_email       burstyn@chem.wisc.edu
_publ_contact_author_fax         1(608)2620381
_publ_contact_author_phone       1(608)2620328
_publ_section_title
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 Structure-Reactivity Studies in Copper(II)-Catalyzed Phosphodiester
 Hydrolysis
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2961
_journal_page_last               2968
_journal_paper_doi               10.1021/ic981087g
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C7 H17 Br2 Cu N3'
_chemical_formula_weight         366.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.693(4)
_cell_length_b                   11.429(2)
_cell_length_c                   20.138(4)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      11.0
_cell_volume                     4605.1(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3394
_diffrn_reflns_theta_max         57.00
_diffrn_reflns_theta_min         4.42
_diffrn_standards_decay_%        1.53
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.503
_exptl_absorpt_correction_T_max  0.2200
_exptl_absorpt_correction_T_min  0.0431
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.602
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.341
_refine_ls_extinction_coef       0.00035(4)
_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_all   1.163
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_obs          0.0786
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+80.8534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2076
_refine_ls_wR_factor_obs         0.2071
_reflns_number_observed          3045
_reflns_number_total             3104
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981087g_2.cif
_cod_data_source_block           compound_[10]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1388P)^2^+80.8534P] 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^)+(0.1388P)^2^+80.8534P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4605.1(15)
_cod_database_code               4322065