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_4507992
_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            C3-120-beta-polymorph
_chemical_name_systematic        '1,3-Propanoic acid'
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_space_group_name_Hall           '-P 1'
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  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
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_cell_length_c                   8.1688(7)
_cell_measurement_reflns_used    997
_cell_measurement_temperature    120(2)
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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)
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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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_computing_molecular_graphics
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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
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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      120(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9398
_diffrn_measurement_details
;
  1 omega   14.00   50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178   57.0000   30.0000 36

  2 omega  -86.00    4.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -57.0000 -120.0000 90

  3 omega  -18.00   24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -99.0000  150.0000 42

  4 omega  -72.00   11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -19.0000  -90.0000 83

  5 omega  -38.00   -3.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178   57.0000   30.0000 35

  6 omega   41.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366  178.0000 -120.0000 30

  7 omega   40.00   95.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366 -178.0000 -180.0000 55

  8 omega  -86.00  -51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -57.0000  120.0000 35

  9 omega  -38.00   51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178   57.0000  -90.0000 89
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      -0.1332848000
_diffrn_orient_matrix_UB_13      -0.0599143000
_diffrn_orient_matrix_UB_21      -0.0999897000
_diffrn_orient_matrix_UB_22      -0.0367620000
_diffrn_orient_matrix_UB_23      0.0407225000
_diffrn_orient_matrix_UB_31      -0.0988980000
_diffrn_orient_matrix_UB_32      0.0332327000
_diffrn_orient_matrix_UB_33      -0.0599986000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0196
_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            2013
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         4.07
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94539
_exptl_absorpt_correction_type   multi-scan
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
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_exptl_crystal_description       block
_exptl_crystal_F_000             108
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.345
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0314
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.0681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                883
_reflns_number_total             949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400668w_si_002.cif
_cod_data_source_block           C3-120
_cod_original_cell_volume        206.17(3)
_cod_database_code               4507992