Thermal Expansion in Alkane Diacids—Another Property Showing Alternation in an Odd–Even Series
Bhattacharya, Suman; Saraswatula, Viswanadha G.; Saha, Binoy K.; Crystal Growth & Design 13 (2013) 3651–; doi:10.1021/cg400668w

data_4507997
_publ_section_title
;
 Thermal Expansion in Alkane Diacids---Another Property Showing
 Alternation in an Odd--Even Series
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3651
_journal_paper_doi               10.1021/cg400668w
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C3 H4 O4'
_chemical_formula_sum            'C3 H4 O4'
_chemical_formula_weight         104.06
_chemical_name_common            C3-298-beta-polymorph
_chemical_name_systematic        '1,3-Propanoic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
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_cell_angle_alpha                108.486(10)
_cell_angle_beta                 100.712(10)
_cell_angle_gamma                94.950(9)
_cell_formula_units_Z            2
_cell_length_a                   5.1582(6)
_cell_length_b                   5.3400(6)
_cell_length_c                   8.4024(9)
_cell_measurement_reflns_used    868
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1255
_cell_measurement_theta_min      4.0214
_cell_volume                     213.04(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9885
_diffrn_measurement_details
;
  1 omega  -34.00    1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -57.0000 -120.0000 35

  2 omega  -25.00   22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -99.0000  150.0000 47

  3 omega   35.00   95.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366  178.0000  -30.0000 60

  4 omega    5.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366   57.0000   90.0000 83

  5 omega   51.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366  178.0000 -120.0000 25

  6 omega   69.00   95.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366  178.0000   90.0000 26

  7 omega  -43.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366  -19.0000  -90.0000 98

  8 omega  -38.00   51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178   57.0000   90.0000 89

  9 omega   -2.00   25.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366   57.0000    0.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0221713000
_diffrn_orient_matrix_UB_12      -0.1331133000
_diffrn_orient_matrix_UB_13      -0.0587390000
_diffrn_orient_matrix_UB_21      -0.0984942000
_diffrn_orient_matrix_UB_22      -0.0360188000
_diffrn_orient_matrix_UB_23      0.0410268000
_diffrn_orient_matrix_UB_31      -0.0996179000
_diffrn_orient_matrix_UB_32      0.0337001000
_diffrn_orient_matrix_UB_33      -0.0568775000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         4.03
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0457P)^2^+0.0733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                837
_reflns_number_total             976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400668w_si_002.cif
_cod_data_source_block           C3-298
_cod_database_code               4507997