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_4332101
_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            'C51.75 H59.75 Cl2.25 Cu N11 O3 V'
_chemical_formula_weight         1078.10
_chemical_name_systematic
; 
 ? 
;
_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                75.9010(10)
_cell_angle_beta                 75.2880(10)
_cell_angle_gamma                79.0280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2066(8)
_cell_length_b                   14.4351(11)
_cell_length_c                   19.0479(14)
_cell_measurement_temperature    153(2)
_cell_volume                     2607.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24489
_diffrn_reflns_theta_full        28.87
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1123
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.412
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         12253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0993P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                9023
_reflns_number_total             12253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052169psup2.cif
_cod_data_source_block           s55o
_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               4332101