3-(2-Chlorophenyl)-1-(2-naphthyl)-2-propen-1-one
Kumaran, D.; Eswaramoorthy, S.; Ponnuswamy, M. N.; Raju, K. S.; Nanjundan, S.; Acta Crystallographica Section C 52 (1996) 2543–2545; doi:10.1107/S0108270195016490

data_2005440
_publ_section_title
;
 3-(2-Chlorophenyl)-1-(2-naphthyl)-2-propen-1-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2543
_journal_page_last               2545
_journal_paper_doi               10.1107/S0108270195016490
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H13 Cl O'
_chemical_formula_weight         292.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 113.59(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.710(1)
_cell_length_b                   16.485(2)
_cell_length_c                   9.124(1)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      10
_cell_volume                     1476.3(3)
_computing_cell_refinement       'SDP (Frenz, 1978)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        SDP
_computing_molecular_graphics
;ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978) and PARST
(Nardelli, 1983)
;
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2777
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.3
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      1.31
_exptl_crystal_density_method    'flotation in benzene-bromoform'
_exptl_crystal_description       'transparent plate'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2507
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0063F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          2507
_reflns_number_total             2705
_reflns_observed_criterion       F>=6\s(F)
_cod_data_source_file            ab1316.cif
_cod_data_source_block           ab1316a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0063F~o~^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~)+0.0063F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005440