Famciclovir–fumaric acid: an all-in-one multicomponent system with salt, cocrystal and salt–cocrystal continuum
Kotte, Lohith; Pendota, Vinusha; Sreedhar, Bojja; Nanubolu, Jagadeesh Babu; CrystEngComm 25 (2023) 2662–2678; doi:10.1039/D3CE00200D

data_7246647
_publ_section_title
;
 Famciclovir--fumaric acid: an all-in-one multicomponent system with salt,
 cocrystal and salt--cocrystal continuum
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2662
_journal_page_last               2678
_journal_paper_doi               10.1039/D3CE00200D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C14 H19 N5 O4, C4 H4 O4'
_chemical_formula_sum            'C18 H23 N5 O8'
_chemical_formula_weight         437.41
_chemical_name_systematic        'Famciclovir-fumaric acid (2:2) Form I'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                67.99(2)
_cell_angle_beta                 87.32(2)
_cell_angle_gamma                66.84(3)
_cell_formula_units_Z            4
_cell_length_a                   11.237(6)
_cell_length_b                   13.848(8)
_cell_length_c                   15.127(9)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.184
_cell_measurement_theta_min      2.928
_cell_volume                     1992(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            58919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.239
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0452P)^2^+1.0340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9392
_reflns_number_total             11617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00200d2.cif
_cod_data_source_block           KA284_0m
_cod_depositor_comments
'Adding full bibliography for 7246646--7246653.cif.'
_cod_database_code               7246647
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              47271
_shelx_hkl_checksum              76492