Catalytic conjugate addition promoted by the copper(I)-monothiobinaphthol system. Part 3. Comparison of three thiolate-based catalytic systems
Bennett, Simon M. W.; Brown, Stephen M.; Conole, Gráinne; Dennis, Michael R.; Fraser, Paul K.; Radojevic, Sanja; McPartlin, Mary; Topping, Chris M.; Woodward, Simon; Journal of the Chemical Society, Perkin Transactions 1  (1999) 3127–; doi:10.1039/a906373k

data_7213162
_publ_section_title
;
 Catalytic conjugate addition promoted by the copper(I)-monothiobinaphthol
 system. Part 3. Comparison of three thiolate-based catalytic systems
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3127
_journal_paper_doi               10.1039/a906373k
_journal_year                    1999
_chemical_formula_sum            'C26 H24 N2 O3 S'
_chemical_formula_weight         444.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.950(9)
_cell_length_b                   8.946(2)
_cell_length_c                   17.391(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    570(2)
_cell_measurement_theta_max      10.05
_cell_measurement_theta_min      4.68
_cell_volume                     2325.8(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'Theta/2 theta '
_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  0.1204
_diffrn_reflns_av_sigmaI/netI    0.1689
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5212
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        5.11
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle_plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.03_mm
_exptl_crystal_size_mid          0.1_mm
_exptl_crystal_size_min          0.5_mm
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                1105
_reflns_number_total             2494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906373ksup1.cif
_cod_data_source_block           ss150
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2325.8(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7213162