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_4322822
_publ_section_title
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 Metal Ion Binding to Octakis(dimethylamino)porphyrazine: Core
 Coordination of Mn(III) and Peripheral Coordination of Pd(II)
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_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            'C37 H58 Mn N17 S2'
_chemical_formula_weight         860.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.972(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.480(3)
_cell_length_b                   20.128(2)
_cell_length_c                   19.423(3)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.49
_cell_measurement_theta_min      7.14
_cell_volume                     8564(2)
_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      298(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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4530
_diffrn_reflns_theta_max         49.99
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        8.31
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.815
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.5092
_exptl_absorpt_correction_type   'Face-indexed numerical'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       'Thin plates'
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00006(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_all   1.055
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.208
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_obs          0.0738
_refine_ls_shift/esd_max         -0.032
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+54.9736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2205
_refine_ls_wR_factor_obs         0.1691
_reflns_number_observed          2948
_reflns_number_total             4389
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970624e_1.cif
_cod_data_source_block           AGMB953
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+54.9736P] 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^)+(0.0752P)^2^+54.9736P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        8564.2(19)
_cod_database_code               4322822