Unprecedented degradation of nickel(II) 2,3,12,13-tetrabromo-5,10,15,20-tetraarylporphyrins by the anion of E-benzaldoxime: a novel approach to nickel(II) chlorophins and bacteriophins.
Li, Ke-Lai; Guo, Can-Cheng; Chen, Qing-Yun; Organic letters 11 (2009) 2724–2727; doi:10.1021/ol901052w

data_1504001
_publ_section_title
;
 Unprecedented degradation of nickel(II)
 2,3,12,13-tetrabromo-5,10,15,20-tetraarylporphyrins by the anion of
 E-benzaldoxime: a novel approach to nickel(II) chlorophins and
 bacteriophins.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2724
_journal_page_last               2727
_journal_paper_doi               10.1021/ol901052w
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C44 H32 Br N4 Ni O0.5'
_chemical_formula_weight         763.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.757(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7750(16)
_cell_length_b                   12.4675(13)
_cell_length_c                   17.5806(18)
_cell_measurement_reflns_used    3660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.762
_cell_measurement_theta_min      4.644
_cell_volume                     3450.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1039
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17857
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.411
_exptl_crystal_size_min          0.234
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6405
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+14.1981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2435
_reflns_number_gt                3992
_reflns_number_total             6405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901052w_si_003.cif
_cod_data_source_block           cd28202
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C44 H32 Br N4 Ni O0.50'
_cod_database_code               1504001