Isomorphous three-component crystals (pseudopolymorphs of binary cocrystals) based on lattice inclusion of guests with a sterically-rigidified tetraarylpyrene host
Moorthy, Jarugu Narasimha; Natarajan, Palani; Krishna, Manchugondanahalli S.; Nagarajaiah, Honnappa; Venugopalan, Paloth; CrystEngComm 17 (2015) 5307–; doi:10.1039/C5CE00243E

data_7220285
_publ_section_title
;
 Isomorphous three-component crystals (pseudopolymorphs of binary
 cocrystals) based on lattice inclusion of guests with a
 sterically-rigidified tetraarylpyrene host
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5307
_journal_paper_doi               10.1039/C5CE00243E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C45 H60 O2'
_chemical_formula_weight         632.93
_chemical_name_common            tetraarylpyrene
_chemical_name_systematic
; 
 tetraarylpyrene 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-14 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.134(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.700(5)
_cell_length_b                   11.277(4)
_cell_length_c                   20.825(7)
_cell_measurement_reflns_used    1343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.77
_cell_measurement_theta_min      2.22
_cell_volume                     3682(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega 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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blacks
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                2931
_reflns_number_total             6390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00243e1.cif
_cod_data_source_block           TPMM_CD_DLN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220283--7220287.cif.
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7220285