Acetazolamide polymorphism: a case of hybridization induced polymorphism?
Sounak Sarkar; Mysore S. Pavan; Suryanarayan Cherukuvada; Tayur N. Guru Row; Chem.Commun. 52 (2016) 5820–; doi:

data_7119022
_publ_section_title
;
 Acetazolamide polymorphism: a case of hybridization induced polymorphism?
;
_journal_name_full               Chem.Commun.
_journal_page_first              5820
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C4 H6 N4 O3 S2'
_chemical_formula_sum            'C4 H6 N4 O3 S2'
_chemical_formula_weight         222.25
_chemical_name_common            N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
_chemical_name_systematic        Acetazolamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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             '18-Feb-02 T19:31:26-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2016-02-22 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.803(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.73060(10)
_cell_length_b                   21.6655(4)
_cell_length_c                   8.10690(10)
_cell_measurement_reflns_used    23667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.4580
_cell_measurement_theta_min      3.7330
_cell_volume                     806.89(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0419
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -20.00   39.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -150.0000 59

  2 omega  -29.00   71.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   30.0000 100

  3 omega   54.00  139.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   61.0000   90.0000 85

  4 omega    6.00   91.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841  -61.0000   60.0000 85

  5 phi    120.00  237.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
  72.4841   72.4841  -20.0000     -     117

  6 omega   55.00  141.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   45.0000   30.0000 86

  7 omega    6.00   91.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841  -61.0000  150.0000 85

  8 omega   54.00  139.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   61.0000  120.0000 85

  9 omega  -69.00   19.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000   30.0000 88

 10 omega   55.00  141.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   45.0000  -60.0000 86

 11 omega    3.00  122.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841 -125.0000   60.0000 119

 12 omega   46.00  140.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   77.0000  -30.0000 94

 13 omega   54.00  139.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   61.0000 -150.0000 85

 14 omega  -20.00   39.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -30.0000 59

 15 omega    6.00   91.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841  -61.0000 -120.0000 85

 16 omega   46.00  140.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   77.0000 -120.0000 94

 17 omega   46.00  140.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   77.0000   30.0000 94

 18 omega   46.00  140.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   77.0000  150.0000 94

 19 omega  -20.00   39.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   90.0000 59

 20 omega   46.00  102.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       72.4841   77.0000  -60.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      0.1522350000
_diffrn_orient_matrix_UB_12      -0.0039613000
_diffrn_orient_matrix_UB_13      0.0312581000
_diffrn_orient_matrix_UB_21      0.0249639000
_diffrn_orient_matrix_UB_22      0.0168715000
_diffrn_orient_matrix_UB_23      -0.0701778000
_diffrn_orient_matrix_UB_31      0.0065953000
_diffrn_orient_matrix_UB_32      0.0277679000
_diffrn_orient_matrix_UB_33      0.0470792000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            9242
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.083
_diffrn_reflns_theta_min         2.753
_diffrn_source                   'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.3423
_exptl_crystal_size_mid          0.1184
_exptl_crystal_size_min          0.0887
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.022
_refine_ls_R_Fsqd_factor         0.027
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                6975
_reflns_number_total             9242
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            c6cc01612j2.cif
_cod_data_source_block           acz
_cod_database_code               7119022
_chemical_oxdiff_formula         'C4 H6 N4 O3 S2'