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_4507991
_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         'C2 H2 O4'
_chemical_formula_sum            'C2 H2 O4'
_chemical_formula_weight         90.05
_chemical_name_common            C2-beta-polymorph
_chemical_name_systematic        'Ethane-1,2-dioic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_date             2012-11-21
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  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
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_cell_angle_alpha                90.00
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_cell_formula_units_Z            2
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_cell_length_b                   6.0126(10)
_cell_length_c                   5.4456(13)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      4.2424
_cell_volume                     157.02(7)
_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      298(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.9804
_diffrn_measured_fraction_theta_max 0.8000
_diffrn_measurement_details
;
  1 omega  -84.00  -35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5741 -178.0000  -60.0000 49

  2 omega  -17.00   20.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5741  -99.0000    0.0000 37

  3 omega   37.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2928  178.0000   60.0000 51

  4 omega  -24.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2928  -99.0000  -90.0000 71

  5 omega  -88.00  -25.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5741  -77.0000 -180.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0192263000
_diffrn_orient_matrix_UB_12      0.0551207000
_diffrn_orient_matrix_UB_13      -0.1222423000
_diffrn_orient_matrix_UB_21      0.1465498000
_diffrn_orient_matrix_UB_22      0.0114550000
_diffrn_orient_matrix_UB_23      0.0500748000
_diffrn_orient_matrix_UB_31      0.0057465000
_diffrn_orient_matrix_UB_32      -0.1036813000
_diffrn_orient_matrix_UB_33      -0.0595371000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0071
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         4.25
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             89
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0484P)^2^+0.0429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                330
_reflns_number_total             356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400668w_si_002.cif
_cod_data_source_block           C2-298
_cod_original_cell_volume        157.01(6)
_cod_database_code               4507991