Semiconductor photocatalysis type B: synthesis of unsaturated α-amino esters from imines and olefins photocatalyzed by silica-supported cadmium sulfide
Hopfner, Matthias; Weiß, Harald; Meissner, Dieter; Heinemann, Frank W.; Kisch, Horst; Photochemical & Photobiological Sciences 1 (2002) 696–703; doi:10.1039/b204569a

data_1516614
_publ_section_title
;
 Semiconductor photocatalysis type B: synthesis of unsaturated \a-amino
 esters from imines and olefins photocatalyzed by silica-supported cadmium
 sulfide
;
_journal_issue                   9
_journal_name_full               'Photochemical &amp; Photobiological Sciences'
_journal_page_first              696
_journal_page_last               703
_journal_paper_doi               10.1039/b204569a
_journal_volume                  1
_journal_year                    2002
_chemical_formula_sum            'C25 H29 N O2'
_chemical_formula_weight         375.49
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.464(2)
_cell_length_b                   25.375(4)
_cell_length_c                   10.154(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.00
_cell_measurement_theta_min      3.20
_cell_volume                     2180.8(8)
_computing_cell_refinement       'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_collection       'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_data_reduction        'XSCAnS 2.20 (Siemens An. X-Ray Instr., 1996)'
_computing_molecular_graphics    'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_publication_material  'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_refinement  'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_computing_structure_solution    'SHELXTL 5.03 (Siemens An. X-Ray Instr., 1995)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'profile data from \w-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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6088
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        2.89
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.64(142)
_refine_ls_extinction_coef       0.0136(11)
_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_all   1.013
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_obs          0.0459
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.2129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1069
_refine_ls_wR_factor_obs         0.0930
_reflns_number_observed          3638
_reflns_number_total             5072
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b204569a.txt
_cod_data_source_block           mh9801
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.2129P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0453P)^2^+0.2129P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1516614