#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/48/7204874.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204874
loop_
_publ_author_name
'Basavoju, Srinivas'
'Aitipamula, Srinivasulu'
'Desiraju, Gautam R.'
_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)�(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         420.5
_chemical_name_common            tetrakis-(4-cyanophenyl)methane
_chemical_name_systematic        tetrakis-(4-cyanophenyl)methane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-92
_cell_angle_alpha                90.00
_cell_angle_beta                 98.13(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.782(1)
_cell_length_b                   11.907(2)
_cell_length_c                   20.242(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2334.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.638
_diffrn_measured_fraction_theta_max 0.638
_diffrn_measurement_device_type  'Rigaku RAXIS IIc'
_diffrn_measurement_method
;
Take 25 oscillation photos in the range of 0 - 150°,
Δφ = 6°, 10 min. per frame.
Crystal to detector distance 68.856 mm, background level -20.
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
;
Rigaku RU-200 rotating-anode generator powered at 50kV and 90mA
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5432
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.117
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0077(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.002xF²/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         1759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(F)+0.0025F²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                1759
_reflns_number_total             5254
_reflns_threshold_expression     >6sigma(F)
_cod_data_source_file            b403858b.txt
_cod_data_source_block           TCTPM
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.0025F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F)+0.0025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2334.0(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7204874
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2271(4) 0.6965(4) 0.6648(2) 0.058(2) Uani 1 d D . .
C2 C 0.3459(5) 0.7284(4) 0.7198(2) 0.058(2) Uani 1 d D . .
C3 C 0.3220(5) 0.7688(4) 0.7810(2) 0.064(2) Uani 1 d D . .
H3A H 0.2286 0.7775 0.7895 0.100 Uiso 1 calc R . .
C4 C 0.4314(6) 0.7973(5) 0.8306(3) 0.073(2) Uani 1 d D . .
H4A H 0.4145 0.8254 0.8731 0.100 Uiso 1 calc R . .
C5 C 0.5665(5) 0.7842(4) 0.8177(3) 0.071(2) Uani 1 d D . .
C6 C 0.5895(6) 0.7531(4) 0.7549(3) 0.075(2) Uani 1 d D . .
H6A H 0.6826 0.7503 0.7452 0.100 Uiso 1 calc R . .
C7 C 0.4819(5) 0.7268(4) 0.7066(3) 0.070(2) Uani 1 d D . .
H7A H 0.4998 0.7074 0.6626 0.100 Uiso 1 calc R . .
C8 C 0.6808(7) 0.8025(6) 0.8688(3) 0.097(3) Uani 1 d D . .
N1 N 0.7767(7) 0.8140(7) 0.9085(3) 0.148(4) Uani 1 d D . .
C9 C 0.1953(5) 0.8077(4) 0.6267(2) 0.059(2) Uani 1 d D . .
C10 C 0.1054(5) 0.8848(4) 0.6484(2) 0.063(2) Uani 1 d D . .
H10A H 0.0591 0.8645 0.6853 0.100 Uiso 1 calc R . .
C11 C 0.0814(5) 0.9882(4) 0.6180(3) 0.068(2) Uani 1 d D . .
H11A H 0.0199 1.0411 0.6341 0.100 Uiso 1 calc R . .
C12 C 0.1489(5) 1.0166(4) 0.5647(3) 0.070(2) Uani 1 d D . .
C13 C 0.2425(6) 0.9419(5) 0.5441(3) 0.082(2) Uani 1 d D . .
H13A H 0.2928 0.9624 0.5086 0.100 Uiso 1 calc R . .
C14 C 0.2653(5) 0.8386(5) 0.5751(3) 0.076(2) Uani 1 d D . .
H14A H 0.3286 0.7865 0.5598 0.100 Uiso 1 calc R . .
C15 C 0.1190(6) 1.1243(6) 0.5312(3) 0.082(2) Uani 1 d D . .
N2 N 0.0903(6) 1.2081(5) 0.5073(2) 0.093(2) Uani 1 d D . .
C16 C 0.1000(5) 0.6476(4) 0.6925(2) 0.056(2) Uani 1 d D . .
C17 C -0.0319(5) 0.6575(4) 0.6558(2) 0.066(2) Uani 1 d D . .
H17A H -0.0429 0.7005 0.6153 0.080 Uiso 1 calc R . .
C18 C -0.1457(5) 0.6077(5) 0.6775(3) 0.073(2) Uani 1 d D . .
H18A H -0.2351 0.6130 0.6512 0.100 Uiso 1 calc R . .
C19 C -0.1293(5) 0.5484(4) 0.7374(3) 0.070(2) Uani 1 d D . .
C20 C 0.0007(6) 0.5364(4) 0.7731(3) 0.074(2) Uani 1 d D . .
H20A H 0.0111 0.4957 0.8144 0.080 Uiso 1 calc R . .
C21 C 0.1129(5) 0.5841(4) 0.7506(3) 0.066(2) Uani 1 d D . .
H21A H 0.2033 0.5734 0.7750 0.100 Uiso 1 calc R . .
C22 C -0.2485(6) 0.4959(5) 0.7587(3) 0.092(3) Uani 1 d D . .
N3 N -0.3445(6) 0.4561(5) 0.7736(4) 0.135(3) Uani 1 d D . .
C23 C 0.2666(5) 0.5989(4) 0.6201(2) 0.059(2) Uani 1 d D . .
C24 C 0.3602(5) 0.5157(4) 0.6452(3) 0.066(2) Uani 1 d D . .
H24A H 0.3999 0.5192 0.6913 0.080 Uiso 1 calc R . .
C25 C 0.3950(6) 0.4294(5) 0.6052(3) 0.077(2) Uani 1 d D . .
H25A H 0.4615 0.3735 0.6222 0.080 Uani 1 d D . .
C26 C 0.3339(6) 0.4245(5) 0.5390(3) 0.075(2) Uani 1 d D . .
C27 C 0.2333(7) 0.5000(5) 0.5156(3) 0.089(3) Uani 1 d D . .
H27A H 0.1836 0.4904 0.4716 0.080 Uiso 1 calc R . .
C28 C 0.2028(6) 0.5869(5) 0.5555(3) 0.077(2) Uani 1 d D . .
H28A H 0.1353 0.6417 0.5380 0.080 Uiso 1 calc R . .
C29 C 0.3786(6) 0.3385(6) 0.4959(3) 0.100(3) Uani 1 d D . .
N4 N 0.4078(6) 0.2810(6) 0.4563(3) 0.126(3) Uani 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 103.2(4) . . ?
C2 C1 C16 113.1(4) . . ?
C9 C1 C16 112.8(4) . . ?
C2 C1 C23 112.4(4) . . ?
C9 C1 C23 113.5(4) . . ?
C16 C1 C23 102.1(4) . . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 C7 120.1(4) . . ?
C3 C2 C7 117.7(4) . . ?
C2 C3 C4 121.2(5) . . ?
C3 C4 C5 119.2(5) . . ?
C4 C5 C6 119.3(5) . . ?
C4 C5 C8 120.9(5) . . ?
C6 C5 C8 119.8(5) . . ?
C5 C6 C7 120.8(5) . . ?
C2 C7 C6 121.3(5) . . ?
C5 C8 N1 176.8(8) . . ?
C1 C9 C10 120.2(4) . . ?
C1 C9 C14 121.4(4) . . ?
C9 C10 C11 121.6(5) . . ?
C10 C11 C12 119.7(5) . . ?
C11 C12 C15 119.4(5) . . ?
C13 C12 C15 121.4(5) . . ?
C12 C13 C14 120.3(6) . . ?
C9 C14 C13 121.0(5) . . ?
C12 C15 N2 176.2(7) . . ?
C1 C16 C21 122.0(4) . . ?
C17 C16 C21 117.4(4) . . ?
C17 C18 C19 119.5(4) . . ?
C18 C19 C22 118.7(5) . . ?
C20 C19 C22 121.6(5) . . ?
C19 C20 C21 120.4(5) . . ?
C16 C21 C20 121.8(4) . . ?
C1 C23 C24 121.5(4) . . ?
C1 C23 C28 121.0(4) . . ?
C24 C23 C28 117.3(5) . . ?
C24 C25 C26 119.3(5) . . ?
C25 C26 C27 119.8(5) . . ?
C25 C26 C29 119.0(5) . . ?
C27 C26 C29 121.2(5) . . ?
C26 C27 C28 119.8(5) . . ?
C23 C28 C27 122.2(5) . . ?
C26 C29 N4 171.3(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.540(6) . ?
C1 C9 1.541(7) . ?
C1 C16 1.550(7) . ?
C1 C23 1.554(7) . ?
C2 C3 1.381(7) . ?
C2 C7 1.396(7) . ?
C3 C4 1.403(7) . ?
C4 C5 1.393(8) . ?
C5 C6 1.373(8) . ?
C5 C8 1.430(8) . ?
C6 C7 1.369(7) . ?
C8 N1 1.155(9) . ?
C9 C10 1.386(7) . ?
C9 C14 1.378(7) . ?
C10 C11 1.381(7) . ?
C11 C12 1.386(8) . ?
C12 C13 1.383(8) . ?
C12 C15 1.461(8) . ?
C13 C14 1.384(8) . ?
C15 N2 1.126(8) . ?
C16 C17 1.401(6) . ?
C16 C21 1.389(7) . ?
C17 C18 1.388(8) . ?
C18 C19 1.393(8) . ?
C19 C20 1.379(7) . ?
C19 C22 1.443(9) . ?
C20 C21 1.372(8) . ?
C22 N3 1.132(9) . ?
C23 C24 1.395(7) . ?
C23 C28 1.376(7) . ?
C24 C25 1.381(8) . ?
C25 C26 1.389(8) . ?
C26 C27 1.368(8) . ?
C26 C29 1.453(9) . ?
C27 C28 1.372(9) . ?
C29 N4 1.123(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4415944
