A highly solvated zinc(II) tetrakis(pentafluorophenyl)-β-octabromoporphyrin
Marsh, R. E.; Schaefer, W. P.; Hodge, J. A.; Hughes, M. E.; Gray, H. B.; Lyons, J. E.; Ellis, Jnr, P. E.; Acta Crystallographica Section C 49 (1993) 1339–1342; doi:10.1107/S0108270193000642

data_2001529
_publ_section_title
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 A highly solvated zinc(II)
 tetrakis(pentafluorophenyl)-\b-octabromoporphyrin
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1339
_journal_page_last               1342
_journal_paper_doi               10.1107/S0108270193000642
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety
'C44 Br8 F20 N4 Zn,C Cl4,C6 H4 Cl2,0.5(C3 H6 O),0.5(C H4 O),0.5(C3 H6 O),H2 O'
_chemical_formula_sum            'C54.5 H14 Br8 Cl6 F20 N4 O2.5 Zn'
_chemical_formula_weight         2062.03
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.053(4)
_cell_length_b                   18.453(6)
_cell_length_c                   29.259(10)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     6508(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents
'0.067 for 2057 duplicates (GOF = 0.95 for 2948 multiples)'
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6539
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        within_counting_statistics
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.60
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    2.10
_exptl_crystal_description       'Elongated hexagonal prism'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.35
_refine_diff_density_min         -1.65
_refine_ls_goodness_of_fit_obs   1.74
_refine_ls_hydrogen_treatment    'No H atoms included in model'
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3151
_refine_ls_R_factor_obs
'0.066 (on F) for 1398 refs with F~o~^2^>3\s(F~o~^2^)'
_refine_ls_shift/esd_max         '0.01 for porphyrin, 0.10 for solvents'
_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         0.020_(on_F^2^)
_reflns_number_observed          3151
_reflns_number_total             3151
_reflns_observed_criterion       All_reflections_used
_cod_data_source_file            hh1024.cif
_cod_data_source_block           hh1024_structure_1_of_1
_cod_depositor_comments
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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 
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_cod_database_code               2001529