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_4321327
_publ_section_title
;
 Ligand Macrocycle Structural Effects on Copper-Dioxygen Reactivity
;
_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_formula_sum            'C20 H48 Cl2 Cu2 N6 O10'
_chemical_formula_weight         730.62
_chemical_name_common            98165
_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
_cell_angle_beta                 95.705(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7398(6)
_cell_length_b                   8.5565(6)
_cell_length_c                   20.5662(15)
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1530.37(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       CCD
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7219
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   semi-empirical(SADABS)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_obs          0.0561
_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^)+(0.0483P)^2^+4.3746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1328
_refine_ls_wR_factor_obs         0.1231
_reflns_number_observed          2078
_reflns_number_total             2676
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000248p_7.cif
_cod_data_source_block           98165m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+4.3746P] 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^)+(0.0483P)^2^+4.3746P] 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        1530.4(2)
_cod_database_code               4321327