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_4321325
_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_compound_source        'B. Lam / Prof. W. Tolman'
_chemical_formula_sum            'C91 H90 B2 Cl4 Cu2 D42 N6 O5'
_chemical_formula_weight         1722.87
_chemical_name_common            98038cc
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 104.728(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4665(3)
_cell_length_b                   11.7064(2)
_cell_length_c                   27.8227(6)
_cell_measurement_temperature    148(2)
_cell_volume                     4556.98(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      148(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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21514
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Purple-brown, translucent'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.961
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         10335
_refine_ls_number_restraints     771
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_obs          0.0524
_refine_ls_shift/esd_max         -0.045
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1321
_refine_ls_wR_factor_obs         0.1197
_reflns_number_observed          6208
_reflns_number_total             10337
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000248p_5.cif
_cod_data_source_block           98038cc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] 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^)+(0.0621P)^2^+0.0000P] 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        4557.0(2)
_cod_original_formula_sum        'C91 H90 D42 B2 Cl4 Cu2 N6 O5'
_cod_database_code               4321325