Copper(II) tetrakis(pentafluorophenyl)-β-octachloroporphyrin
Schaefer, W. P.; Hodge, J. A.; Hughes, M. E.; Gray, H. B.; Lyons, J. E.; Ellis, Jnr, P. E.; Wagner, R. W.; Acta Crystallographica Section C 49 (1993) 1342–1345; doi:10.1107/S0108270193000587

data_2001530
_publ_section_title
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 Copper(II) tetrakis(pentafluorophenyl)-\b-octachloroporphyrin
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1342
_journal_page_last               1345
_journal_paper_doi               10.1107/S0108270193000587
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C44 Cl8 Cu1 F20 N4,C1 H2 Cl2'
_chemical_formula_sum            'C45 H2 Cl10 Cu F20 N4'
_chemical_formula_weight         1396.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                87.51(5)
_cell_angle_beta                 73.48(5)
_cell_angle_gamma                78.40(3)
_cell_formula_units_Z            2
_cell_length_a                   11.794(5)
_cell_length_b                   14.492(4)
_cell_length_c                   14.731(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18
_cell_measurement_theta_min      16.5
_cell_volume                     2364.3(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16705
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'within counting statistics'
_diffrn_standards_interval_time  166.66
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.15
_exptl_absorpt_correction_T_max  1.042
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Reddish
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_description       'Irregular five-sided prism'
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.29
_refine_ls_extinction_coef       'secondary: 0.61(7)x10^-6^'
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   3.75
_refine_ls_hydrogen_treatment    'No H atoms included in model'
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8290
_refine_ls_R_factor_obs
;
0.052 (on F) for 6908 reflections with F~o~^2^>3\s(F~o~^2^)
;
_refine_ls_shift/esd_max         '0.03 for porphyrin, 0.35 for solvent'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.014 (on F^2^)'
_reflns_number_observed          8290
_reflns_number_total             8290
_reflns_observed_criterion       'all relections used'
_cod_data_source_file            hh1022.cif
_cod_data_source_block           hh1022_structure_1_of_1
_cod_depositor_comments
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 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2017-10-20

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-10-20

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2364(3)
_cod_original_formula_sum        'C45 H2 Cl10 Cu1 F20 N4'
_cod_database_code               2001530