A Linear Tetrapyrrole as a Binucleating Ligand with Copper(II). Coordination beyond the Usual M-N4 Bonding
Richard Koerner; Marilyn M. Olmstead; Andrzej Ozarowski; Alan L. Balch; Inorganic Chemistry 38 (1999) 3262–3263; doi:10.1021/ic9901113

data_4322138
_publ_section_title
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 A Linear Tetrapyrrole as a Binucleating Ligand with Copper(II).
 Coordination beyond the Usual M-N4 Bonding
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3262
_journal_page_last               3263
_journal_paper_doi               10.1021/ic9901113
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C102 H89 Cu4 N8 O12'
_chemical_formula_weight         1872.97
_chemical_name_common            '(Cu^II^)~2~(TPKB-O) . 1.75THF . 0.25H~2~O'
_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                108.04(3)
_cell_angle_beta                 105.95(3)
_cell_angle_gamma                92.54(3)
_cell_formula_units_Z            1
_cell_length_a                   11.314(2)
_cell_length_b                   14.073(3)
_cell_length_c                   15.165(3)
_cell_measurement_temperature    130(2)
_cell_volume                     2185.3(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXTL v5.02 XL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL v5.03 XS (Sheldrick, 1995)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens P21'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-Focus Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6954
_diffrn_reflns_theta_max         57.04
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             969
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_hydrogen_treatment    'Riding except for H3A and H3B (Found)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         5897
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.031
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_obs          0.0551
_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=3D1/[\s^2^(Fo^2^)+(0.0943P)^2^+5.3699P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1551
_refine_ls_wR_factor_obs         0.1494
_reflns_number_observed          5291
_reflns_number_total             5899
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9901113.cif
_cod_data_source_block           rk10
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0943P)^2^+5.3699P] where P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0943P)^2^+5.3699P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2185.2(8)
_cod_database_code               4322138