Systematic investigation of hydrogen-bond propensities for informing co-crystal design and assembly
Sarkar, Nandini; Sinha, Abhijeet S.; Aakeröy, Christer B.; CrystEngComm 21 (2019) 6048–; doi:10.1039/C9CE01196J

data_7234314
_publ_section_title
;
 Systematic investigation of hydrogen-bond propensities for informing
 co-crystal design and assembly
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6048
_journal_paper_doi               10.1039/C9CE01196J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C11 H10 I N3 O'
_chemical_formula_sum            'C11 H10 I N3 O'
_chemical_formula_weight         327.12
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2014.11-0'
_audit_update_record
;
2019-07-30 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.035(8)
_cell_length_b                   4.7746(16)
_cell_length_c                   9.927(4)
_cell_measurement_reflns_used    4834
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      19.97
_cell_measurement_theta_min      2.38
_cell_volume                     1216.0(7)
_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      296.(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26370
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    2.617
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.505
_refine_diff_density_min         -1.043
_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     153
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0947P)^2^+0.9002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                1378
_reflns_number_total             2204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01196j2.cif
_cod_data_source_block           1801
_cod_depositor_comments
'Adding full bibliography for 7234314--7234316.cif.'
_cod_database_code               7234314
_shelx_res_checksum              14276