Reduction of N-arylporphyrins to N-arylphlorins: opposite stereochemical courses as a function of the reducing agent
Ruppert, Romain; Jeandon, Christophe; Sgambati, Anna; Callot, Henry J.; Chemical Communications  (1999) 2123–; doi:10.1039/a905676i

data_7115225
_publ_section_title
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 Reduction of N-arylporphyrins to N-arylphlorins: opposite stereochemical
 courses as a function of the reducing agent
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2123
_journal_paper_doi               10.1039/a905676i
_journal_year                    1999
_chemical_formula_moiety         'C50 H36 N4'
_chemical_formula_sum            'C50 H36 N4'
_chemical_formula_weight         692.87
_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'
_cell_angle_alpha                90
_cell_angle_beta                 112.669(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.662(2)
_cell_length_b                   11.6074(7)
_cell_length_c                   20.335(2)
_cell_measurement_temperature    294
_cell_volume                     3846.8(6)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_details
;
  29669 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  30. mm.
 Scan angle =  2.0 deg 1 scans of  200 sec per frame.
 Data collection was divided into  2 sets
 with the following starting angles and number of frames :

 Set 1 Theta =    5.90 Omega =  180.00 Kappa =    0.00   96 frames
 Set 2 Theta =   -5.49 Kappa =    0.00 Phi   =   55.39   29 frames
 Friedel pairs were not averaged. Internal R = 0.11
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29669
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   *****
_refine_ls_goodness_of_fit_ref   1.524
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.296
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.988
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                4462
_reflns_number_total             15447
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            905676i.txt
_cod_data_source_block           st408
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3846(1)
_cod_database_code               7115225