Structure of monomeric hydrated manganese(III) tetra(4-<i>N</i>-methylpyridyl)porphyrin pentachloride
Prince, S.; Körber, F.; Cooke, P. R.; Lindsay Smith, J. R.; Mazid, M. A.; Acta Crystallographica Section C 49 (1993) 1158–1160; doi:10.1107/S0108270193000447

data_2001619
_publ_section_title
;
 Structure of monomeric hydrated manganese(III)
 tetra(4-<i>N</i>-methylpyridyl)porphyrin pentachloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1158
_journal_page_last               1160
_journal_paper_doi               10.1107/S0108270193000447
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C44 H36 Mn1 N8,Cl5,9(H2 O1)'
_chemical_formula_sum            'C44 H54 Cl5 Mn N8 O9'
_chemical_formula_weight         1071.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.630(6)
_cell_length_b                   11.775(2)
_cell_length_c                   16.316(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    295
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4.5
_cell_volume                     2486.7(17)
_computing_data_collection
'Enraf-Nonius FAST software MADNES (Pflugrath & Messerschmidt, 1986)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       'On-line box integration'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10116
_diffrn_reflns_theta_max         26
_diffrn_standards_number
'standard reflections not applicable for FAST data collection'
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.211
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'Greenish brown'
_exptl_crystal_density_diffrn    1.430(10)
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.39
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2088
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.051
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          4215
_reflns_number_total             4215
_reflns_observed_criterion
'criterion for observation not applicable for FAST data collection'
_cod_data_source_file            he1001.cif
_cod_data_source_block           he1001_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2486.7(18)
_cod_original_formula_sum        'C44 H54 Cl5 Mn1 N8 O9'
_cod_database_code               2001619