Novel Metal-Linked Face-to-Face Porphyrazine Dimer
Chang Zhong; Min Zhao; Charlotte Stern; Anthony G. M. Barrett; Brian M. Hoffman; Inorganic Chemistry 44 (2005) 8272–8276; doi:10.1021/ic050788s

data_4309951
_publ_section_title
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Novel Metal-Linked Face-to-Face Porphyrazine Dimer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8272
_journal_page_last               8276
_journal_paper_doi               10.1021/ic050788s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C47 H56 Cl2 N12 O2'
_chemical_formula_weight         891.94
_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                100.04(4)
_cell_angle_beta                 91.68(6)
_cell_angle_gamma                105.88(10)
_cell_formula_units_Z            2
_cell_length_a                   9.918(6)
_cell_length_b                   14.017(10)
_cell_length_c                   17.535(10)
_cell_measurement_temperature    153(2)
_cell_volume                     2301(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 0.875
_diffrn_measured_fraction_theta_max 0.875
_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  0.1735
_diffrn_reflns_av_sigmaI/netI    0.1991
_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       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20464
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.840
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                4577
_reflns_number_total             10535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050788ssi20050516_043434.cif
_cod_data_source_block           s57n
_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 
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_cod_original_cell_volume        2301(2)
_cod_database_code               4309951