Copper(II) and nickel(II) octabromo-tetrakis(pentafluorophenyl)porphyrin complexes
Henling, L. M.; 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) 1743–1747; doi:10.1107/S0108270193003051

data_2001288
_publ_section_title
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 Copper(II) and nickel(II)
 octabromo-tetrakis(pentafluorophenyl)porphyrin complexes
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1743
_journal_page_last               1747
_journal_paper_doi               10.1107/S0108270193003051
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C44 Br8 F20 N4 Ni,0.5(C H2 Cl2)'
_chemical_formula_sum            'C44.5 H Br8 Cl F20 N4 Ni'
_chemical_formula_weight         1704.88
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 93.64(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.178(7)
_cell_length_b                   22.160(11)
_cell_length_c                   24.421(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      13
_cell_volume                     9818(7)
_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  0.046
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16471
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        within_counting_statistics
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.02
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    2.31
_exptl_crystal_description       'Thin parallelepiped'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.07
_refine_diff_density_max         -1.55
_refine_diff_density_min         1.68
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8602
_refine_ls_R_factor_obs
'0.042 (on F) for 4055 reflections with F~o~^2^>3\s(F~o~^2^)'
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef
Fsqd_(all_F^2^,_positive_and_negative,_used_in_refinement)
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.005_(on_F^2^)
_reflns_number_observed          8602
_reflns_number_total             8602
_reflns_observed_criterion       all_reflections_used
_cod_data_source_file            hh1023.cif
_cod_data_source_block           hh1023_structure_1_of_2
_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               2001288