Redetermination of 2-propenoic acid at 125K
Boese, R.; Bläser, D.; Steller, I.; Latz, R.; Bäumen, A.; Acta Crystallographica Section C 55 (1999) IUC9900006–; doi:10.1107/S0108270199099850

data_2008185
_publ_section_title
;
 Redetermination of 2-propenoic acid at 125K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900006
_journal_paper_doi               10.1107/S0108270199099850
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C3 H4 O2'
_chemical_formula_sum            'C3 H4 O2'
_chemical_formula_weight         72.06
_chemical_melting_point          285.45
_chemical_name_systematic
;
 2-Propenoic Acid
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.952(2)
_cell_length_b                   11.767(2)
_cell_length_c                   6.206(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     726.8(3)
_computing_cell_refinement       P3-VMS
_computing_data_collection       'P3-VMS (Siemens, 1991a)'
_computing_data_reduction        'XDISK (Siemens, 1991b)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measurement_device_type  'Nicolet R3m/V four-circle'
_diffrn_measurement_method       Wyckoff
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3207
_diffrn_reflns_theta_max         40
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Siemens, 1991a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.0043P]
  where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                969
_reflns_number_total             1198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0080sup1.cif
_cod_data_source_block           qa0080
_cod_database_code               2008185