Metal Ion Binding to Octakis(dimethylamino)porphyrazine: Core Coordination of Mn(III) and Peripheral Coordination of Pd(II)
David P. Goldberg; Antonio Garrido Montalban; Andrew J. P. White; David J. Williams; Anthony G. M. Barrett; Brian M. Hoffman; Inorganic Chemistry 37 (1998) 2873–2879; doi:10.1021/ic970624e

data_4322823
_publ_section_title
;
 Metal Ion Binding to Octakis(dimethylamino)porphyrazine: Core
 Coordination of Mn(III) and Peripheral Coordination of Pd(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2873
_journal_page_last               2879
_journal_paper_doi               10.1021/ic970624e
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C32 H48 Cl Mn N16'
_chemical_formula_weight         747.25
_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
_cell_angle_alpha                114.59(5)
_cell_angle_beta                 96.82(6)
_cell_angle_gamma                101.87(5)
_cell_formula_units_Z            2
_cell_length_a                   10.216(6)
_cell_length_b                   13.426(8)
_cell_length_c                   15.683(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1863(3)
_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  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5172
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.18
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.920
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       Prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0012(3)
_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_all   1.076
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_obs          0.0670
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+3.1569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2170
_refine_ls_wR_factor_obs         0.1831
_reflns_number_observed          3977
_reflns_number_total             5172
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970624e_2.cif
_cod_data_source_block           AGMB954
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+3.1569P] where P=(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=1/[\s^2^(Fo^2^)+(0.1081P)^2^+3.1569P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1862.9(23)
_cod_original_formula_sum        'C32 H48 N16 Cl Mn'
_cod_database_code               4322823