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_7111131
_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           14
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_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             19100-01-31
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 97.77(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.881(5)
_cell_length_b                   6.362(2)
_cell_length_c                   18.179(8)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      5.9
_cell_volume                     1590.7(10)
_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      294.2
_diffrn_measured_fraction_theta_full 0.565
_diffrn_measured_fraction_theta_max 0.565
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04357
_diffrn_orient_matrix_UB_12      -0.06507
_diffrn_orient_matrix_UB_13      0.04220
_diffrn_orient_matrix_UB_21      -0.05605
_diffrn_orient_matrix_UB_22      -0.01053
_diffrn_orient_matrix_UB_23      0.02905
_diffrn_orient_matrix_UB_31      -0.01570
_diffrn_orient_matrix_UB_32      -0.14271
_diffrn_orient_matrix_UB_33      -0.02138
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02625
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2611
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0.63
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.015(3)
_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_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2021
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+0.5698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                834
_reflns_number_total             2503
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b007398isup1.cif
_cod_data_source_block           '_phenyl_ester_cis'
_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_cell_volume        1591(1)
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C19 H24 O3 '
_cod_database_code               7111131