4'-Hydroxy-3'-methoxyacetophenone (acetovanillone)
Guibin Ma; Brian O. Patrick; Thomas Q. Hu; Brian R. James; Acta Crystallographica Section E 59 (2003) o579–o580; doi:10.1107/S1600536803006408

data_2202152
_publ_section_title
;
 4'-Hydroxy-3'-methoxyacetophenone (acetovanillone)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o579
_journal_page_last               o580
_journal_paper_doi               10.1107/S1600536803006408
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C9 H10 O3'
_chemical_formula_moiety         'C9 H10 O3'
_chemical_formula_sum            'C9 H10 O3'
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_beta                 90.082(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5144(8)
_cell_length_b                   8.7780(10)
_cell_length_c                   10.7120(10)
_cell_measurement_reflns_used    4394
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.32
_cell_volume                     800.61(14)
_computing_cell_refinement       d*TREK
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 2001)'
_computing_data_reduction        d*TREK
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1985-1992)'
_computing_structure_solution    'SIR97 (Altomare et al.. 1999)'
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_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
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_exptl_absorpt_correction_T_min  0.7034
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_exptl_absorpt_process_details
'(d*TREK; Molecular Structure Corporation, 2001)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.00093|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1216
_refine_ls_wR_factor_ref         0.1216
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om6136.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-16

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        800.70(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202152
_cod_database_fobs_code          2202152