Host?guest and network structures of some tetraphenylmethane derivativesElectronic supplementary information (ESI) available: ORTEP diagrams of the compounds in this study; structure solution and refinement details for (TCTPM)�(MeCN)0.5. See http://www.rsc.org/suppdata/ce/b4/b403858b/
Basavoju, Srinivas; Aitipamula, Srinivasulu; Desiraju, Gautam R.; CrystEngComm 6 (2004) 120–; doi:10.1039/b403858b

data_7204875
_publ_section_title
;
 Host?guest and network structures of some tetraphenylmethane
 derivativesElectronic supplementary information (ESI) available: ORTEP
 diagrams of the compounds in this study; structure solution and
 refinement details for (TCTPM)&#xFFFD;(MeCN)0.5. See
 http://www.rsc.org/suppdata/ce/b4/b403858b/
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              120
_journal_paper_doi               10.1039/b403858b
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C29 H16 N4'
_chemical_formula_sum            'C29 H16 N4'
_chemical_formula_weight         420.46
_chemical_melting_point          312
_chemical_name_common            tetrakis-(4-cyanophenyl)methane-MeCN
_chemical_name_systematic        tetrakis-(4-cyanophenyl)methane-MeCN
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.413(3)
_cell_length_b                   17.607(3)
_cell_length_c                   18.504(3)
_cell_measurement_temperature    123(2)
_cell_volume                     5021.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1396
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25749
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                1993
_reflns_number_total             3278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403858b.txt
_cod_data_source_block           (TCTPM).(MeCN)0.5
_cod_original_cell_volume        5021.5(15)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7204875