Does stoichiometry matter? Cocrystals of aliphatic dicarboxylic acids with isonicotinamide: odd–even alternation in melting points
Tothadi, Srinu; Phadkule, Amala; CrystEngComm 21 (2019) 2481–; doi:10.1039/C9CE00299E

data_7232498
_publ_section_title
;
 Does stoichiometry matter? Cocrystals of aliphatic dicarboxylic acids
 with isonicotinamide: odd--even alternation in melting points
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2481
_journal_paper_doi               10.1039/C9CE00299E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C21 H28 N4 O6'
_chemical_formula_weight         432.47
_chemical_name_common            'Azelaic acid_isonicotinamide 1:2 cocrystal'
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-28 deposited with the CCDC.    2019-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.672(4)
_cell_angle_beta                 95.094(5)
_cell_angle_gamma                103.671(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6025(5)
_cell_length_b                   8.5644(4)
_cell_length_c                   17.6570(9)
_cell_measurement_reflns_used    2307
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.7340
_cell_measurement_theta_min      3.3730
_cell_volume                     1111.18(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.022
_diffrn_reflns_theta_min         3.108
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'colour less'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+2.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2965
_reflns_number_total             5037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00299e2.cif
_cod_data_source_block           shelx3
_cod_depositor_comments
'Adding full bibliography for 7232497--7232500.cif.'
_cod_database_code               7232498
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              69809