Crystal Structure and Reversible O2-Binding of a Room Temperature Stable μ-η2:η2-Peroxodicopper(II) Complex of a Sterically Hindered Hexapyridine Dinucleating Ligand
Masahito Kodera; Kou Katayama; Yoshimitsu Tachi; Koji Kano; Shun Hirota; Shuhei Fujinami; Masatatu Suzuki; Journal of the American Chemical Society 121 (1999) 11006–11007; doi:10.1021/ja992295q

data_4116605
_publ_section_title
;
 Crystal Structure and Reversible O2-Binding of a Room Temperature Stable
 \m-\h2:\h2-Peroxodicopper(II) Complex of a Sterically Hindered
 Hexapyridine Dinucleating Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11006
_journal_page_last               11007
_journal_paper_doi               10.1021/ja992295q
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C41 H42 Cl6 Cu2 F12 N6 O2 P2'
_chemical_formula_weight         1280.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Dec 27 18:42:06 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                98.56(2)
_cell_angle_beta                 96.49(2)
_cell_angle_gamma                69.32(2)
_cell_formula_units_Z            2
_cell_length_a                   14.003(3)
_cell_length_b                   15.695(3)
_cell_length_c                   12.600(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2556.4(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7793
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   none
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_refine_ls_shift/esd_max         0.0140
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00230|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1137
_reflns_number_observed          5445
_reflns_number_total             7793
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja992295q.cif
_cod_data_source_block           kodera2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00230|Fo|^2^]' 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) + 0.00230|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2556(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C41 H42 Cl6 Cu2 F12 N6 O2 P2 '
_cod_database_code               4116605