2-Acetylphenyl 1-Naphthoate
Goeta, A. E.; Punte, G.; Jios, J. L.; Autino, J. C.; Acta Crystallographica Section C 52 (1996) 2045–2047; doi:10.1107/S0108270196001266

data_2005235
_publ_section_title
;
 2-Acetylphenyl 1-Naphthoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2045
_journal_page_last               2047
_journal_paper_doi               10.1107/S0108270196001266
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H14 O3'
_chemical_formula_weight         290.32
_chemical_melting_point          379
_space_group_IT_number           14
_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           International_Tables_Vol_IV_Table_2.2B
_audit_creation_method           'produced using CRYSTALS'
_cell_angle_alpha                90
_cell_angle_beta                 105.089(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9292(5)
_cell_length_b                   8.8839(5)
_cell_length_c                   14.214(1)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.881
_cell_measurement_theta_min      9.823
_cell_volume                     1454.43(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    CRYSTALS
_computing_publication_material  'CRYSTALS; PLATON (Spek, 1990)'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1990)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus Siemens Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_number            4451
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.23
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         1972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.15
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = w'[1-(\DF/6\sF)^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0411
_reflns_number_observed          1972
_reflns_number_total             3037
_reflns_observed_criterion       I_>_3.0_\s(I)
_cod_data_source_file            cr1187.cif
_cod_data_source_block           ester
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = w'[1-(\DF/6\sF)^2^]^2^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
w'[1-(\DF/6\sF)^2^]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1454.40(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005235