Naphthalene-2,3-dicarbaldehyde
Britton, Doyle; Acta Crystallographica Section C 55 (1999) 978–980; doi:10.1107/S0108270199000840

data_2008528
_publ_section_title
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 Naphthalene-2,3-dicarbaldehyde
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              978
_journal_page_last               980
_journal_paper_doi               10.1107/S0108270199000840
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C12 H8 O2'
_chemical_formula_weight         184.18
_chemical_name_systematic
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naphthalene-2,3-dicarbaldehyde
;
_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'
_audit_creation_method           'SHELXL plus manual additions'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.412(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8724(2)
_cell_length_b                   12.0839(5)
_cell_length_c                   18.4079(6)
_cell_measurement_reflns_used    2848
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.0
_cell_volume                     861.11(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'ASTRO (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART area-detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4396
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_number         209
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996; Blessing, 1995) '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4210(10)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut from needle'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.007(4)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1995)'
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
  calc w = 1/[\s^2^(Fo^2^)+(0.056P)^2^+0.270P]
  where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_obs         .101
_reflns_number_observed          1310
_reflns_number_total             1530
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1446.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008528