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_4507996
_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         104.05
_chemical_name_common            C3-260-beta-polymorph
_chemical_name_systematic        '1,3-Propanoic acid'
_space_group_crystal_system      triclinic
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_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'
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  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
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_cell_angle_alpha                108.400(8)
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_cell_length_a                   5.1550(5)
_cell_length_b                   5.3350(5)
_cell_length_c                   8.3448(8)
_cell_measurement_reflns_used    877
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      28.8700
_cell_measurement_theta_min      4.0676
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_computing_cell_refinement
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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)
;
_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      260(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9419
_diffrn_measurement_details
;
  1 omega  -86.00    4.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -57.0000 -120.0000 90

  2 omega  -26.00   51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178   57.0000 -180.0000 77

  3 omega  -34.00   -8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178   77.0000    0.0000 26

  4 omega   19.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178   77.0000    0.0000 34

  5 omega  -85.00  -37.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178 -178.0000    0.0000 48

  6 omega  -20.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -99.0000  150.0000 41

  7 omega   71.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366 -178.0000  -60.0000 25

  8 omega   43.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       19.1366  178.0000  120.0000 34

  9 omega  -90.00    8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -37.0000   30.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0226058000
_diffrn_orient_matrix_UB_12      -0.1329311000
_diffrn_orient_matrix_UB_13      -0.0591911000
_diffrn_orient_matrix_UB_21      -0.0986253000
_diffrn_orient_matrix_UB_22      -0.0361633000
_diffrn_orient_matrix_UB_23      0.0411420000
_diffrn_orient_matrix_UB_31      -0.0994404000
_diffrn_orient_matrix_UB_32      0.0341214000
_diffrn_orient_matrix_UB_33      -0.0571825000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0201
_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       -9
_diffrn_reflns_number            1956
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         4.08
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96657
_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    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             106
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0487P)^2^+0.0567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                835
_reflns_number_total             968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400668w_si_002.cif
_cod_data_source_block           C3-260
_cod_original_cell_volume        211.24(3)
_cod_database_code               4507996