Role of hydrogen bonding in cocrystals and coamorphous solids: indapamide as a case study
Allu, Suryanarayana; Suresh, Kuthuru; Bolla, Geetha; Mannava, M. K. Chaitanya; Nangia, Ashwini; CrystEngComm 21 (2019) 2043–; doi:10.1039/C8CE01075G

data_7231309
_publ_section_title
;
 Role of hydrogen bonding in cocrystals and coamorphous solids: indapamide
 as a case study
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2043
_journal_paper_doi               10.1039/C8CE01075G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C16 H16 Cl N3 O3 S, C12 H10 N2, H2 O'
_chemical_formula_sum            'C28 H28 Cl N5 O4 S'
_chemical_formula_weight         566.06
_chemical_melting_point          363
_chemical_name_common
'Indapamide-1,2-Bis(4-pyridyl)ethylene cocrystal monohydrate'
_chemical_name_systematic
4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide-4-[(E)-2-pyridin-4-ylethenyl]pyridine-hydrate
_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_method           SHELXL-2014/7
_audit_update_record
;
2018-06-13 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                93.2280(10)
_cell_angle_beta                 107.2640(10)
_cell_angle_gamma                90.1220(10)
_cell_formula_units_Z            4
_cell_length_a                   12.2238(2)
_cell_length_b                   14.8267(3)
_cell_length_c                   16.2328(3)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.63
_cell_volume                     2804.46(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76699
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_min         2.633
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         14012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+1.8898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8799
_reflns_number_total             14012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01075g2.cif
_cod_data_source_block           IDP-DPE-H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '363K' was changed to '363' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231305--7231309.cif.
;
_cod_database_code               7231309
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              55048