A Solvate of the Diacetate Salt of the Octaethyltetraphenylporphyrin Dication, H~4~OETPP^2+^.2CH~3~COO^{-^}.3CH~3~COOH.CH~2~Cl~2~
Barkigia, K. M.; Fajer, J.; Berber, M. D.; Smith, K. M.; Acta Crystallographica Section C 51 (1995) 511–515; doi:10.1107/S0108270194008978

data_2003240
_publ_section_title
;
 A Solvate of the Diacetate Salt of the Octaethyltetraphenylporphyrin
 Dication, H~4~OETPP^2+^.2CH~3~COO^{-^}.3CH~3~COOH.CH~2~Cl~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              511
_journal_page_last               515
_journal_paper_doi               10.1107/S0108270194008978
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from acetic acid/CH~2~Cl~2~ solution'
_chemical_formula_sum            'C71 H84 Cl2 N4 O10'
_chemical_formula_weight         1224.4
_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                98.64(2)
_cell_angle_beta                 107.98(3)
_cell_angle_gamma                91.06(2)
_cell_formula_units_Z            2
_cell_length_a                   13.684(5)
_cell_length_b                   20.294(5)
_cell_length_c                   13.090(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      17
_cell_volume                     3410.2(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13038
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        'within counting statistics'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.7860
_exptl_absorpt_correction_T_min  0.6134
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       'irregular block'
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.17
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     784
_refine_ls_number_reflns         6743
_refine_ls_R_factor_obs          0.095
_refine_ls_shift/esd_max         0.015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.05F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.119
_reflns_number_observed          6743
_reflns_number_total             10077
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            bk1046.cif
_cod_data_source_block           bk1046a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4F~o~^2^/[\s^2^(F~o~^2^)+(0.05F^2^)^2^]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.05F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3410.2
_cod_database_code               2003240