C9H10O3
McCalman, Lesley; Hibbs, Dai. E.; Hursthouse, Michael B.; Lamond, Steven J.; Crystal Structure Report Archive  (1994) 818–; doi:

data_1519151
_publ_section_title
;
 C9H10O3
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              818
_journal_year                    1994
_chemical_formula_sum            'C9 H10 O3'
_chemical_formula_weight         166.17
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.85(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.336(9)
_cell_length_b                   12.996(3)
_cell_length_c                   11.379(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1586.5(14)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.607
_diffrn_measured_fraction_theta_max 0.607
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.4766
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       -2
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2394
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                1245
_reflns_number_total             2136
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-818.cif
_cod_data_source_block           resolve
_cod_depositor_comments
;
Citation :
McCalman, Lesley and Hibbs, Dai. E. and Hursthouse, Michael B. and 
Lamond, Steven J. (1994) University of Southampton, 
Crystal Structure Report Archive. 

http://ecrystals.chem.soton.ac.uk/818/
;
_cod_original_cell_volume        1586.5(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519151