Systematic coformer contribution to cocrystal stabilization: energy and packing trends
Mazzeo, Paolo Pio; Canossa, Stefano; Carraro, Claudia; Pelagatti, Paolo; Bacchi, Alessia; CrystEngComm  (2020) –; doi:10.1039/D0CE00291G

data_7240210
_publ_section_title
;
 Systematic coformer contribution to cocrystal stabilization: energy and
 packing trends
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00291G
_journal_year                    2020
_chemical_formula_moiety         '2(C10 H14 O), C13 H9 N'
_chemical_formula_sum            'C33 H37 N O2'
_chemical_formula_weight         479.63
_chemical_name_systematic        'Acridine bis(2-Methyl-5-(propan-2-yl)phenol)'
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-26 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.902(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5596(4)
_cell_length_b                   34.5438(10)
_cell_length_c                   9.0322(3)
_cell_measurement_reflns_used    21005
_cell_measurement_temperature    200
_cell_measurement_theta_max      31.8330
_cell_measurement_theta_min      2.3190
_cell_volume                     2726.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      4.21 185.82   0.30   20.00    --   30.00  73.87 -25.79  606
  2  \w      4.21 185.82   0.30   20.00    --   30.00  73.87  64.21  606
  3  \w      4.21 185.82   0.30   20.00    --   30.00  73.87 154.21  606
  4  \w      4.21 185.82   0.30   20.00    --   30.00  73.87-115.79  606
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30462
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.330
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       Grinding
_exptl_crystal_recrystallization_method
'Slow evaporation of a dichloromethane solution'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         8320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0419P)^2^+0.9997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5658
_reflns_number_total             8320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00291g2.cif
_cod_data_source_block           caac1_200k
_cod_original_cell_volume        2726.86(19)
_cod_database_code               7240210
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C8A(H8A)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C6A(H6A), C4A(H4A), C3A(H3A), C3(H3), C17(H17), C4(H4), C12(H12),
 C22(H22), C15(H15), C19(H19), C13(H13), C14(H14), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C),
 C10A(H10D,H10E,H10F), C9A(H9AA,H9AB,H9AC)
;
_shelx_res_checksum              9001
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;