A Schiff Base Expanded Porphyrin Macrocycle that Acts as a Versatile Binucleating Ligand for Late First-Row Transition Metals
Jonathan L. Sessler; Elisa Tomat; Tarak D. Mody; Vincent M. Lynch; Jacqueline M. Veauthier; Utkir Mirsaidov; John T. Markert; Inorganic Chemistry 44 (2005) 2125–2127; doi:10.1021/ic048412m

data_4308961
_publ_contact_author_email       sessler@mail.utexas.edu
_publ_contact_author_name        'Jonathan L. Sessler'
_publ_section_title
;
A Schiff Base Expanded Porphyrin Macrocycle that Acts as a Versatile
Binucleating Ligand for Late First-Row Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2125
_journal_page_last               2127
_journal_paper_doi               10.1021/ic048412m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H60 Cl4 Cu2 N10 O10'
_chemical_formula_weight         1229.96
_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-97
_cell_angle_alpha                105.963(1)
_cell_angle_beta                 100.546(1)
_cell_angle_gamma                95.513(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4951(2)
_cell_length_b                   15.2612(3)
_cell_length_c                   20.5254(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2777.34(11)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.506
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.525
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5064
_reflns_number_total             9759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048412msi20041227_113308_1.cif
_cod_data_source_block           cudmr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2777.34(10)
_cod_database_code               4308961