Structure of a 2-acylindan-1-one
Garcia, J. G.; Enas, J. D.; Fronczek, F. R.; Acta Crystallographica Section C 49 (1993) 1823–1824; doi:10.1107/S0108270193002963

data_2001340
_publ_section_title
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 Structure of a 2-acylindan-1-one
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1823
_journal_page_last               1824
_journal_paper_doi               10.1107/S0108270193002963
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H10 O2'
_chemical_formula_weight         174.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 108.289(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.2980(3)
_cell_length_b                   16.0475(8)
_cell_length_c                   7.9701(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     886.26(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       9
_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       -10
_diffrn_reflns_number            2667
_diffrn_reflns_theta_max         29
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       'Needle fragment'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       'g = 2.7 (2) x 10^-6^'
_refine_ls_extinction_method     '(1 + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.261
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1490
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1490
_reflns_number_total             2347
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cd1038.cif
_cod_data_source_block           cd1038_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^[\s^2^(I) +
(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        886.3(2)
_cod_database_code               2001340