Synthesis and reactions of the first fluoroalkylated Ni(II) N-confused porphyrins.
Jiang, Hua-Wei; Chen, Qing-Yun; Xiao, Ji-Chang; Gu, Yu-Cheng; Chemical communications (Cambridge, England)  (2008) 5435–5437; doi:10.1039/b811831k

data_7103484
_publ_section_title
;
 Synthesis and reactions of the first fluoroalkylated Ni(II) N-confused
 porphyrins.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5435
_journal_page_last               5437
_journal_paper_doi               10.1039/b811831k
_journal_year                    2008
_chemical_formula_sum            'C49 H29 Cl3 F8 N4 Ni'
_chemical_formula_weight         990.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.602(3)
_cell_angle_beta                 77.491(3)
_cell_angle_gamma                85.060(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3724(16)
_cell_length_b                   14.584(2)
_cell_length_c                   14.714(2)
_cell_measurement_reflns_used    1247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.527
_cell_measurement_theta_min      4.490
_cell_volume                     2133.8(5)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.1914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11252
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75332
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         7808
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2551
_reflns_number_gt                2785
_reflns_number_total             7808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811831k.txt
_cod_data_source_block           cd27180
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103484