(Ethanol)(2,3,7,8,12,13,17,18-octaethylporphinato)manganese(III) Perchlorate
Cheng, B.; Scheidt, W. R.; Acta Crystallographica Section C 52 (1996) 585–588; doi:10.1107/S0108270195010705

data_2004581
_publ_section_title
;
 (Ethanol)(2,3,7,8,12,13,17,18-octaethylporphinato)manganese(III)
 Perchlorate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              585
_journal_page_last               588
_journal_paper_doi               10.1107/S0108270195010705
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn  (C36 H44 N4)(C2 H6 O)] Cl O4'
_chemical_formula_moiety         'C38 H50 Cl Mn N4 O5'
_chemical_formula_sum            'C38 H50 Cl Mn N4 O5'
_chemical_formula_weight         733.23
_chemical_name_systematic
;
Ethanol-(2,3,7,8,12,13,17,18-Octaethylporphinato)manganese(III) Perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.067(9)
_cell_angle_beta                 87.820(6)
_cell_angle_gamma                67.207(6)
_cell_formula_units_Z            2
_cell_length_a                   12.8859(4)
_cell_length_b                   12.9276(10)
_cell_length_c                   13.5328(7)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      5.1
_cell_volume                     1845.4(3)
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18191
_diffrn_reflns_reduction_process 'MADNES (Messerschmitt & Pflugrath, 1987)'
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   difabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'Idealized with riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_obs          0.0672
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+1.0542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1905
_refine_ls_wR_factor_obs         0.1767
_reflns_number_observed          7059
_reflns_number_total             8973
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1159.cif
_cod_data_source_block           bk1159a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+1.0542P] 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^)+(0.1017P)^2^+1.0542P] 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        1845.4(2)
_cod_database_code               2004581