Chemoenzymatic approaches to the decahydro-as-indacene cores associated with the spinosyn class of insecticide
Banwell, Martin; Hockless, David; Jarrott, Bevyn; Kelly, Brian; Knill, Andrew; Longmore, Robert; Simpson, Gregory; Journal of the Chemical Society, Perkin Transactions 1  (2000) 3555–; doi:10.1039/b006759h

data_7213432
_publ_section_title
;
 Chemoenzymatic approaches to the decahydro-as-indacene cores associated
 with the spinosyn class of insecticide
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3555
_journal_paper_doi               10.1039/b006759h
_journal_year                    2000
_chemical_formula_moiety         'C21 H30 O5 Si '
_chemical_formula_sum            'C21 H30 O5 Si'
_chemical_formula_weight         390.55
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2000-08-21
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1999  data collection and refinement by dcrh
2000-08-21  minor issue fixed-up by acwillis, and cif produced
2000-08-21  passes checkcif with minor alerts
;
_cell_angle_alpha                90
_cell_angle_beta                 93.30(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.423(3)
_cell_length_b                   11.868(3)
_cell_length_c                   14.006(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      6.3
_cell_volume                     1065.9(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device_details
;
Rigaku AFC6R diffractometer with extended arm and
evacuated collimator and beam tunnel.
Data cannot be collected beyond \y 60 deg in this configuration.
;
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.14802
_diffrn_orient_matrix_UB_12      -0.00496
_diffrn_orient_matrix_UB_13      0.02599
_diffrn_orient_matrix_UB_21      0.04757
_diffrn_orient_matrix_UB_22      -0.00598
_diffrn_orient_matrix_UB_23      -0.06655
_diffrn_orient_matrix_UB_31      0.01213
_diffrn_orient_matrix_UB_32      0.08390
_diffrn_orient_matrix_UB_33      -0.00321
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03315
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1852
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.10
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0.19
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             420.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details
;
Absolute configuration assigned to match known chirality of synthetic
precursors.
;
_refine_ls_extinction_coef       0.0000018(5)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.964
_refine_ls_goodness_of_fit_ref   2.227
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.0018
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo) + 0.00003|Fo|^2^]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0538
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                1209
_reflns_number_total             1680
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b006759hsup1.cif
_cod_data_source_block           MGB44
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_sg_symbol_H-M      'P 21       '
_cod_original_formula_sum        'C21 H30 O5 Si '
_cod_database_code               7213432