Stereochemical and mechanistic features of asymmetric Pauson–Khand processes
Kennedy, Alan R.; Kerr, William J.; Lindsay, David M.; Scott, James S.; Watson, Stephen P.; Journal of the Chemical Society, Perkin Transactions 1  (2000) 4366–; doi:10.1039/b006523o

data_7213430
_publ_contact_author
;
Alan Kennedy
Dept. of P & A Chemistry
University of Strathclyde
295 Cathedral Street
Glasgow 
G1 1XL
Scotland
;
_publ_section_title
;
 Stereochemical and mechanistic features of asymmetric Pauson--Khand
 processes
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              4366
_journal_paper_doi               10.1039/b006523o
_journal_year                    2000
_chemical_compound_source        'ether/ pet. ether solution'
_chemical_formula_moiety         'C17 H18 O2 '
_chemical_formula_sum            'C17 H18 O2'
_chemical_formula_weight         254.33
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Wed May 21 03:32:24 2000'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             28/7/2000
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.538(2)
_cell_length_b                   16.348(4)
_cell_length_c                   8.395(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    123
_cell_measurement_theta_max      11.1
_cell_measurement_theta_min      8.5
_cell_volume                     1309.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR
_diffrn_ambient_temperature      123
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
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_diffrn_orient_matrix_UB_12      0.05323
_diffrn_orient_matrix_UB_13      -0.04446
_diffrn_orient_matrix_UB_21      0.05667
_diffrn_orient_matrix_UB_22      0.03011
_diffrn_orient_matrix_UB_23      0.08130
_diffrn_orient_matrix_UB_31      0.08152
_diffrn_orient_matrix_UB_32      0.00111
_diffrn_orient_matrix_UB_33      -0.07485
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3925
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details
;
Analysis of anomalous diffraction was inconclusive. Absolute
configuration was based on the known geometry at C(1).
;
_refine_ls_extinction_coef       '9.3(27) x 10^-7^'
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0448
_refine_ls_wR_factor_obs         0.0429
_reflns_number_observed          2550
_reflns_number_total             3008
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            b006523osup1.cif
_cod_data_source_block           J_Scott_Kerr5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1308.9(4)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C17 H18 O2 '
_cod_database_code               7213430