Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?
Braun, Doris E.; Karamertzanis, Panagiotis G.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Tocher, Derek A.; Griesser, Ulrich J.; Price, Sarah L.; Crystal growth & design 11 (2011) 210–220; doi:10.1021/cg101162a

data_4500159
_publ_section_title
;
 Solid-State Forms of \b-Resorcylic Acid: How Exhaustive Should a
 Polymorph Screen Be?
;
_journal_issue                   1
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              210
_journal_page_last               220
_journal_paper_doi               10.1021/cg101162a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         '2(C7 H6 O4), H2 O'
_chemical_formula_sum            'C14 H14 O9'
_chemical_formula_weight         326.25
_chemical_name_common            'beta resoryclic acid hemihydrate'
_chemical_name_systematic        '2,4-hidyroxybenzoic acid hemihydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-01-27T11:03:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.684(4)
_cell_angle_beta                 104.319(5)
_cell_angle_gamma                98.903(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0270(4)
_cell_length_b                   9.5449(4)
_cell_length_c                   11.1763(5)
_cell_measurement_reflns_used    2711
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3288
_cell_measurement_theta_min      3.0398
_cell_volume                     708.15(6)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2002)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3822
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford diffraction GEMINI R ULTRA'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0636111129
_diffrn_orient_matrix_UB_12      -0.026887591
_diffrn_orient_matrix_UB_13      0.0357525439
_diffrn_orient_matrix_UB_21      0.0814328179
_diffrn_orient_matrix_UB_22      -0.0220854644
_diffrn_orient_matrix_UB_23      0.0397651844
_diffrn_orient_matrix_UB_31      0.0240458356
_diffrn_orient_matrix_UB_32      0.0677567315
_diffrn_orient_matrix_UB_33      0.0392414093
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4832
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.9585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy fragment'
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.1845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2081
_reflns_number_total             2604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101162a_si_003.cif
_cod_data_source_block           bra_hh_1
_cod_database_code               4500159