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_7231307
_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, C6 H7 N O'
_chemical_formula_sum            'C22 H23 Cl N4 O4 S'
_chemical_formula_weight         474.95
_chemical_melting_point          449
_chemical_name_common            'Indapamide-methylpyridone cocrystal'
_chemical_name_systematic
4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide-6-methyl-2-pyridone
_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   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                90
_cell_angle_beta                 93.96(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.765(7)
_cell_length_b                   8.741(8)
_cell_length_c                   34.52(3)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.40
_cell_volume                     2337(4)
_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 0.992
_diffrn_measured_fraction_theta_max 0.987
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            32668
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.482
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
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_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0518P)^2^+1.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             4763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01075g2.cif
_cod_data_source_block           IDP-MeHP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '449K' was changed to '449' - 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_original_cell_volume        2338(3)
_cod_database_code               7231307
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4818