Latent chemical behavior revealed in the crystalline state: novel photochemistry of a cis-9-decalyl aryl ketone
Cheung, Eugene; Kang, Ting; Scheffer, John R.; Trotter, James; Chemical Communications  (2000) 2309–; doi:10.1039/b007398i

data_7111132
_publ_section_title
;
 Latent chemical behavior revealed in the crystalline state: novel
 photochemistry of a cis-9-decalyl aryl ketone
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2309
_journal_paper_doi               10.1039/b007398i
_journal_year                    2000
_chemical_formula_moiety         'C19 H24 O3 '
_chemical_formula_sum            'C19 H24 O3'
_chemical_formula_weight         300.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1999-09-10
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90.99(3)
_cell_angle_beta                 109.53(3)
_cell_angle_gamma                79.04(3)
_cell_formula_units_Z            2
_cell_length_a                   8.083(3)
_cell_length_b                   17.365(7)
_cell_length_c                   6.182(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      57.3
_cell_measurement_theta_min      56.6
_cell_volume                     801.9(5)
_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
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05915
_diffrn_orient_matrix_UB_12      -0.03277
_diffrn_orient_matrix_UB_13      -0.09824
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_diffrn_orient_matrix_UB_22      -0.04502
_diffrn_orient_matrix_UB_23      0.11600
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_diffrn_orient_matrix_UB_33      -0.08014
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.01664
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        -0.27
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;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
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_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.000048(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.602
_refine_ls_goodness_of_fit_ref   3.393
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0694
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                2814
_reflns_number_total             3263
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b007398isup1.cif
_cod_data_source_block           kt14
_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 -1       '
_cod_original_formula_sum        'C19 H24 O3 '
_cod_database_code               7111132