Structure and Photochemistry of Four Adamantylacetophenones
Fu, Tai Y.; Scheffer, John R.; Trotter, James; Yang, Jie; Acta Crystallographica Section C 54 (1998) 491–496; doi:10.1107/S0108270197015862

data_2007163
_publ_section_title
;
 Structure and Photochemistry of Four Adamantylacetophenones
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              491
_journal_page_last               496
_journal_paper_doi               10.1107/S0108270197015862
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C19 H21 N O'
_chemical_formula_sum            'C19 H21 N O'
_chemical_formula_weight         279.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.617(2)
_cell_length_b                   6.643(6)
_cell_length_c                   20.868(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294
_cell_measurement_theta_max      49.3
_cell_measurement_theta_min      41.9
_cell_volume                     1567.4(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1989)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.48
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.45
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_refine_ls_shift/esd_max         0.0027
_refine_ls_shift/esd_mean        0.0014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + 0.0009(F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.171
_reflns_number_gt                2048
_reflns_number_total             3205
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fg1351.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
0.0009(F~o~^2^)^2^]' 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~o~^2^) + 0.0009(F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1567(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007163