Porphyrazines Peripherally Functionalized with Hybrid Ligands as Molecular Scaffolds for Bimetallic Metal-Ion Coordination
Zhong, Chang; Zhao, Min; Goslinski, Tomasz; Stern, Charlotte; Barrett, Anthony G. M.; Hoffman, Brian M.; Inorganic Chemistry 45 (2006) 3983–3989; doi:10.1021/ic052169p

data_4332100
_publ_section_title
;
 Porphyrazines Peripherally Functionalized with Hybrid Ligands as
 Molecular Scaffolds for Bimetallic Metal-Ion Coordination
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3983
_journal_page_last               3989
_journal_paper_doi               10.1021/ic052169p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C51 H59 Cl Cu Mn N11 O2'
_chemical_formula_weight         1012.02
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_formula_units_Z            2
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_cell_length_c                   18.618(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2699.7(5)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
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_diffrn_measurement_method       'omega scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.725
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_exptl_absorpt_correction_T_min  0.7919
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_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      0
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6749
_reflns_number_total             12596
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_cod_data_source_file            ic052169psup1.cif
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_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332100