Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs?
Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K.; New J. Chem. 39 (2015) 3345–; doi:10.1039/C5NJ00196J

data_7054717
_publ_section_title
;
 Can the thermal expansion be controlled by varying the hydrogen bond
 dimensionality in polymorphs?
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3345
_journal_paper_doi               10.1039/C5NJ00196J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C4 H4 O2'
_chemical_formula_sum            'C4 H4 O2'
_chemical_formula_weight         84.07
_chemical_name_common            0D-226
_chemical_name_systematic        'But-2-ynoic acid triclinic polymorph'
_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   mixed
_audit_creation_date             2014-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-12-18 deposited with the CCDC.
2015-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                113.064(16)
_cell_angle_beta                 96.689(12)
_cell_angle_gamma                108.347(15)
_cell_formula_units_Z            2
_cell_length_a                   5.0673(8)
_cell_length_b                   7.0638(13)
_cell_length_c                   7.1630(9)
_cell_measurement_reflns_used    507
_cell_measurement_temperature    226(2)
_cell_measurement_theta_max      28.6229
_cell_measurement_theta_min      4.6795
_cell_volume                     215.30(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      226(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details
;
  1 omega  -25.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -99.0000  -60.0000 46

  2 omega  -77.00  -14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -37.0000 -150.0000 63

  3 omega   -1.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178   57.0000  -60.0000 52

  4 omega  -34.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -57.0000   60.0000 27

  5 omega  -85.00  -10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4178  -57.0000  150.0000 75

  6 omega  -46.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2147  -77.0000   60.0000 89

  7 omega   -2.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2147   57.0000    0.0000 90

  8 omega  -51.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2147  -77.0000 -150.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0312769000
_diffrn_orient_matrix_UB_12      0.0970765000
_diffrn_orient_matrix_UB_13      0.0410753000
_diffrn_orient_matrix_UB_21      0.0061212000
_diffrn_orient_matrix_UB_22      -0.0041408000
_diffrn_orient_matrix_UB_23      0.0976986000
_diffrn_orient_matrix_UB_31      0.1500187000
_diffrn_orient_matrix_UB_32      0.0682929000
_diffrn_orient_matrix_UB_33      0.0359959000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2279
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.686
_diffrn_reflns_theta_min         4.689
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63123
_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_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       plate
_exptl_crystal_F_000             88
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1043P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                592
_reflns_number_total             997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00196j2.cif
_cod_data_source_block           0D-226
_cod_depositor_comments
'Adding full bibliography for 7054714--7054724.cif.'
_cod_database_code               7054717
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.951