Redetermination of the structures of 1-naphthoic acid and 2-naphthoic acid
Fitzgerald, L. J.; Gerkin, R. E.; Acta Crystallographica Section C 49 (1993) 1952–1958; doi:10.1107/S0108270193002641

data_2001226
_publ_section_title
;
 Redetermination of the structures of 1-naphthoic acid and 2-naphthoic
 acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1952
_journal_page_last               1958
_journal_paper_doi               10.1107/S0108270193002641
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H8 O2'
_chemical_formula_weight         172.18
_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
; from Cromer & Waber (1974) for C and O atoms and from
Stewart, Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                90.
_cell_angle_beta                 92.38(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.619(2)
_cell_length_b                   4.957(3)
_cell_length_c                   30.419(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     846.5(6)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            2393
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        +-2.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       1.05E-6(53)
_refine_ls_extinction_method     'Zachariasen (1963, 1968)'
_refine_ls_goodness_of_fit_obs   1.99
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1022
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      \s~F~^-2^
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1022
_reflns_number_total             2178
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1051.cif
_cod_data_source_block           st1051_structure_2_of_2
_cod_original_cell_volume        846.5(5)
_cod_database_code               2001226