Dissecting the packing forces in mixed perfluorocarbon/aromatic co-crystals
Saccone, Marco; Pace, Andrea; Pibiri, Ivana; Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; CrystEngComm 23 (2021) 7324–7333; doi:10.1039/D1CE01001H

data_7243521
_publ_section_title
;
 Dissecting the packing forces in mixed perfluorocarbon/aromatic
 co-crystals
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7324
_journal_page_last               7333
_journal_paper_doi               10.1039/D1CE01001H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C12 H8 N4 O, 2(C10 F21 I)'
_chemical_formula_sum            'C32 H8 F42 I2 N4 O'
_chemical_formula_weight         1516.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-04-15 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.890(4)
_cell_length_b                   5.5858(8)
_cell_length_c                   28.523(3)
_cell_measurement_reflns_used    8631
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.91
_cell_volume                     4458.3(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXTL
_computing_structure_refinement
'SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)'
_computing_structure_solution
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., 
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). 
J. Appl. Cryst. 36, 1103.)
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            35610
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         11349
_refine_ls_number_restraints     4221
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+9.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                7142
_reflns_number_total             11349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d1ce01001h2.cif
_cod_data_source_block           ms039
_cod_depositor_comments          'Adding full bibliography for 7243521.cif.'
_cod_original_cell_volume        4458.3(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243521