Copper(II) Complexes of the Hexaaza Macrocyclic Ligand 3,6,9,16,19,22-Hexaaza-27,28-dioxatricyclo[22.2.1.111,14]octacosa- 1(26),11,13,24-tetraene and Their Interaction with Oxalate, Malonate, and Pyrophosphate Anions
Qin Lu; Joseph H. Reibenspies; Arthur E. Martell; Ramunas J. Motekaitis; Inorganic Chemistry 35 (1996) 7462–7462; doi:10.1021/ic960914f

data_4323996
_publ_section_title
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 Copper(II) Complexes of the Hexaaza Macrocyclic Ligand
 3,6,9,16,19,22-Hexaaza-27,28-dioxatricyclo[22.2.1.111,14]octacosa-
 1(26),11,13,24-tetraene and Their Interaction with Oxalate, Malonate, and
 Pyrophosphate Anions
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7462
_journal_page_last               7462
_journal_paper_doi               10.1021/ic960914f
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C11 H17 B Cu F4 N3 O3'
_chemical_formula_weight         389.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                64.74(3)
_cell_angle_beta                 79.79(3)
_cell_angle_gamma                81.94(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7725(14)
_cell_length_b                   10.646(2)
_cell_length_c                   11.517(2)
_cell_measurement_temperature    293(2)
_cell_volume                     737.1(3)
_computing_cell_refinement       'CTR (MSC, 1990)'
_computing_data_collection       'CTR (MSC, 1990)'
_computing_data_reduction        'PROCESS (MSC, 1990)'
_computing_molecular_graphics    'XP (SIEMENS, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1748
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2752
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.158
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.1920
_refine_ls_R_factor_obs          0.0799
_refine_ls_shift/esd_max         -0.026
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2723
_refine_ls_wR_factor_obs         0.1918
_reflns_number_observed          1386
_reflns_number_total             2601
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960914f.cif
_cod_data_source_block           IC960914F
_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^)+(0.1305P)^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^)+(0.1305P)^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 
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_cod_database_code               4323996