Chloro(5,10,15,20-tetraphenylporphyrinato)manganese(III) with 4/<i>m</i> Symmetry
Cheng, B.; Scheidt, W. R.; Acta Crystallographica Section C 52 (1996) 361–363; doi:10.1107/S0108270195009371

data_2004471
_publ_section_title
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 Chloro(5,10,15,20-tetraphenylporphyrinato)manganese(III) with
 4/<i>m</i> Symmetry
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              361
_journal_page_last               363
_journal_paper_doi               10.1107/S0108270195009371
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C44 H28 Cl Mn N4'
_chemical_formula_sum            'C44 H28 Cl Mn N4'
_chemical_formula_weight         703.09
_chemical_name_systematic
;
Chloro-(5,10,15,20-Tetraphenylporphinato)manganese(III)
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.463(3)
_cell_length_b                   13.463(3)
_cell_length_c                   9.864(4)
_cell_measurement_reflns_used    246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      5.1
_cell_volume                     1787.9(9)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4391
_diffrn_reflns_reduction_process 'MADNES (Messerschmitt & Pflugrath, 1987)'
_diffrn_reflns_theta_max         26.62
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        'No measurable crystal decay'
_exptl_absorpt_coefficient_mu    0.481
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    none
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment
'H atoms idealized, riding model (C-H  0.93 \%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_obs          0.0546
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+2.7218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1466
_refine_ls_wR_factor_obs         0.1293
_reflns_number_observed          771
_reflns_number_total             946
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1136.cif
_cod_data_source_block           MnTPPCl
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+2.7218P] 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^)+(0.0641P)^2^+2.7218P] 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_database_code               2004471