Ligand Macrocycle Structural Effects on Copper-Dioxygen Reactivity
Bernice M. T. Lam; Jason A. Halfen; Victor G. Young,; John R. Hagadorn; Patrick L. Holland; Agustí Lledós; Lourdes Cucurull-Sánchez; Juan J. Novoa; Santiago Alvarez; William B. Tolman; Inorganic Chemistry 39 (2000) 4059–4072; doi:10.1021/ic000248p

data_4321321
_publ_section_title
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 Ligand Macrocycle Structural Effects on Copper-Dioxygen Reactivity
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4059
_journal_page_last               4072
_journal_paper_doi               10.1021/ic000248p
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'J. Halfen / Prof. W. Tolman'
_chemical_formula_sum            'C41 H56 B Cu N4'
_chemical_formula_weight         679.25
_chemical_name_common            96170
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.592(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9986(3)
_cell_length_b                   19.9770(3)
_cell_length_c                   14.7452(1)
_cell_measurement_reflns_used    6327
_cell_measurement_temperature    173(2)
_cell_volume                     3795.37(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17612
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.098
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.180
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_obs          0.0629
_refine_ls_shift/esd_max         -0.057
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+3.6628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1105
_refine_ls_wR_factor_obs         0.0968
_reflns_number_observed          4484
_reflns_number_total             6575
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000248p_1.cif
_cod_data_source_block           96170a
_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^)+(0.0170P)^2^+3.6628P] 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^)+(0.0170P)^2^+3.6628P] 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               4321321