Switchable regioselectivity in the PIFA-BF3·Et2O mediated oxidative coupling of meso-brominated Ni(ii) porphyrin.
Feng, Chuan-Mi; Zhu, Yi-Zhou; Zang, Yun; Tong, Yu-Zhang; Zheng, Jian-Yu; Organic & biomolecular chemistry 12 (2014) 6990–6993; doi:10.1039/c4ob01517g

data_7154044
_publ_section_title
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 Switchable regioselectivity in the PIFA-BF3&#x00B7;Et2O mediated
 oxidative coupling of meso-brominated Ni(ii) porphyrin.
;
_journal_issue                   36
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6990
_journal_page_last               6993
_journal_paper_doi               10.1039/c4ob01517g
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C96 H100 Br2 N8 Ni2'
_chemical_formula_weight         1643.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.69
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.7(10)
_cell_length_b                   9.0001(13)
_cell_length_c                   33.3200(3)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.02
_cell_volume                     10927(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47293
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.8245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3431
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         19023
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.149
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2754
_refine_ls_wR_factor_ref         0.3090
_reflns_number_gt                10843
_reflns_number_total             19023
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7153967
_cod_data_source_file            c4ob01517g2.cif
_cod_data_source_block           p131123f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        10927
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7154044