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#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/48/7204871.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_7204871
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         'C25 H18 N2 O4'
_chemical_formula_sum            'C25 H18 N2 O4'
_chemical_formula_weight         410.41
_chemical_melting_point          240
_chemical_name_common            bis(4-nitrophenyl)diphenylmethane
_chemical_name_systematic        bis(4-nitrophenyl)diphenylmethane
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5520(15)
_cell_length_b                   16.296(3)
_cell_length_c                   16.174(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1967.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4771
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0642
_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/[σ²(Fo²)+(0.0964P)²+0.6597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                3053
_reflns_number_total             4771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403858b.txt
_cod_data_source_block           DNTPM
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7204871
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C25 C 0.5555(3) 0.13673(13) 0.23588(13) 0.0171(5) Uani 1 1 d . . .
N2 N 0.2041(3) 0.04141(14) 0.51521(13) 0.0288(5) Uani 1 1 d . . .
C4 C 0.6602(3) 0.06729(14) 0.19960(14) 0.0193(5) Uani 1 1 d . . .
O4 O 0.1852(3) -0.03218(12) 0.52934(12) 0.0326(5) Uani 1 1 d . . .
O3 O 0.1632(3) 0.09698(13) 0.55956(12) 0.0397(5) Uani 1 1 d . . .
C24 C 0.7464(3) 0.22020(15) 0.35211(14) 0.0212(5) Uani 1 1 d . . .
C23 C 0.8869(3) 0.27317(16) 0.37973(15) 0.0240(5) Uani 1 1 d . . .
C22 C 0.9814(3) 0.30638(15) 0.32192(15) 0.0226(5) Uani 1 1 d . . .
O2 O 1.2053(3) 0.39616(13) 0.29793(13) 0.0415(5) Uani 1 1 d . . .
C10 C 0.4043(3) 0.17103(14) 0.16950(13) 0.0184(5) Uani 1 1 d . . .
C20 C 0.8026(3) 0.23526(15) 0.21073(15) 0.0227(5) Uani 1 1 d . . .
C21 C 0.9416(3) 0.28893(16) 0.23711(15) 0.0247(5) Uani 1 1 d . . .
C16 C 0.4588(3) 0.10754(14) 0.30838(13) 0.0189(5) Uani 1 1 d . . .
N1 N 1.1338(3) 0.36056(14) 0.35060(14) 0.0292(5) Uani 1 1 d . . .
C13 C 0.2845(3) 0.06371(16) 0.44061(15) 0.0237(5) Uani 1 1 d . . .
C6 C 0.7398(4) -0.01153(16) 0.08374(16) 0.0266(6) Uani 1 1 d . . .
O1 O 1.1860(3) 0.36539(14) 0.42631(13) 0.0460(6) Uani 1 1 d . . .
C14 C 0.2766(3) 0.14474(16) 0.41431(15) 0.0236(5) Uani 1 1 d . . .
C5 C 0.6329(3) 0.04712(15) 0.11492(15) 0.0221(5) Uani 1 1 d . . .
C19 C 0.7001(3) 0.20084(14) 0.26780(14) 0.0187(5) Uani 1 1 d . . .
C17 C 0.4580(4) 0.02649(15) 0.33490(15) 0.0225(5) Uani 1 1 d . . .
C18 C 0.3693(4) 0.00401(16) 0.40092(16) 0.0266(6) Uani 1 1 d . . .
C9 C 0.4018(4) 0.25002(16) 0.13672(15) 0.0240(5) Uani 1 1 d . . .
C11 C 0.2592(3) 0.11924(16) 0.14209(15) 0.0238(5) Uani 1 1 d . . .
C15 C 0.3620(3) 0.16543(15) 0.34714(15) 0.0224(5) Uani 1 1 d . . .
C12 C 0.1181(4) 0.14525(18) 0.08360(15) 0.0271(6) Uani 1 1 d . . .
C7 C 0.1187(4) 0.22391(18) 0.05029(16) 0.0302(6) Uani 1 1 d . . .
C3 C 0.7989(3) 0.02849(16) 0.25142(16) 0.0244(5) Uani 1 1 d . . .
C8 C 0.2603(4) 0.27529(16) 0.07669(16) 0.0279(6) Uani 1 1 d . . .
C2 C 0.9048(4) -0.03011(16) 0.22045(17) 0.0277(6) Uani 1 1 d . . .
C1 C 0.8756(4) -0.05027(16) 0.13599(17) 0.0272(6) Uani 1 1 d . . .
H15 H 0.352(3) 0.2213(15) 0.3266(15) 0.010(6) Uiso 1 1 d . . .
H3 H 0.814(4) 0.0422(17) 0.3036(19) 0.027(7) Uiso 1 1 d . . .
H1 H 0.958(4) -0.0953(19) 0.1143(18) 0.036(8) Uiso 1 1 d . . .
H24 H 0.683(4) 0.1986(16) 0.3914(17) 0.023(7) Uiso 1 1 d . . .
H5 H 0.540(4) 0.0753(15) 0.0777(16) 0.017(6) Uiso 1 1 d . . .
H9 H 0.489(4) 0.2842(19) 0.1539(19) 0.031(8) Uiso 1 1 d . . .
H8 H 0.265(4) 0.3288(18) 0.0577(18) 0.030(8) Uiso 1 1 d . . .
H6 H 0.727(4) -0.0228(18) 0.023(2) 0.037(8) Uiso 1 1 d . . .
H23 H 0.915(4) 0.2862(17) 0.4385(18) 0.027(7) Uiso 1 1 d . . .
H2 H 1.004(4) -0.0553(17) 0.2577(17) 0.025(7) Uiso 1 1 d . . .
H18 H 0.365(4) -0.0487(18) 0.4146(18) 0.027(7) Uiso 1 1 d . . .
H12 H 0.018(4) 0.1086(17) 0.0673(17) 0.025(7) Uiso 1 1 d . . .
H17 H 0.515(4) -0.0121(18) 0.3105(18) 0.028(8) Uiso 1 1 d . . .
H11 H 0.259(4) 0.0670(19) 0.1602(18) 0.028(8) Uiso 1 1 d . . .
H20 H 0.772(4) 0.2215(17) 0.1496(18) 0.029(8) Uiso 1 1 d . . .
H7 H 0.008(4) 0.2440(17) 0.0117(18) 0.032(8) Uiso 1 1 d . . .
H21 H 1.012(4) 0.3126(18) 0.1955(19) 0.037(8) Uiso 1 1 d . . .
H14 H 0.212(5) 0.184(2) 0.443(2) 0.049(10) Uiso 1 1 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C19 C25 C4 104.22(18) . . ?
C19 C25 C16 110.24(18) . . ?
C4 C25 C16 112.93(18) . . ?
C19 C25 C10 113.45(19) . . ?
C4 C25 C10 111.52(17) . . ?
C16 C25 C10 104.69(18) . . ?
O3 N2 O4 124.4(2) . . ?
O3 N2 C13 117.9(2) . . ?
O4 N2 C13 117.7(2) . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C25 119.1(2) . . ?
C5 C4 C25 122.5(2) . . ?
C23 C24 C19 121.5(2) . . ?
C22 C23 C24 118.5(2) . . ?
C23 C22 C21 122.4(2) . . ?
C23 C22 N1 119.1(2) . . ?
C21 C22 N1 118.5(2) . . ?
C9 C10 C11 118.1(2) . . ?
C9 C10 C25 124.4(2) . . ?
C11 C10 C25 117.5(2) . . ?
C21 C20 C19 121.1(2) . . ?
C20 C21 C22 118.3(2) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C25 123.4(2) . . ?
C15 C16 C25 118.1(2) . . ?
O2 N1 O1 123.7(2) . . ?
O2 N1 C22 118.2(2) . . ?
O1 N1 C22 118.0(2) . . ?
C18 C13 C14 122.1(2) . . ?
C18 C13 N2 119.0(2) . . ?
C14 C13 N2 118.8(2) . . ?
C1 C6 C5 120.6(2) . . ?
C13 C14 C15 118.0(2) . . ?
C4 C5 C6 120.7(2) . . ?
C24 C19 C20 118.1(2) . . ?
C24 C19 C25 122.8(2) . . ?
C20 C19 C25 118.8(2) . . ?
C16 C17 C18 120.8(2) . . ?
C13 C18 C17 118.9(2) . . ?
C10 C9 C8 120.3(3) . . ?
C12 C11 C10 121.2(2) . . ?
C14 C15 C16 121.6(2) . . ?
C11 C12 C7 120.1(3) . . ?
C8 C7 C12 119.3(2) . . ?
C2 C3 C4 121.2(2) . . ?
C7 C8 C9 121.0(2) . . ?
C3 C2 C1 120.2(2) . . ?
C6 C1 C2 119.1(2) . . ?
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
C25 C19 1.543(3) . ?
C25 C4 1.546(3) . ?
C25 C16 1.547(3) . ?
C25 C10 1.548(3) . ?
N2 O3 1.224(3) . ?
N2 O4 1.233(3) . ?
N2 C13 1.476(3) . ?
C4 C3 1.390(3) . ?
C4 C5 1.393(3) . ?
C24 C23 1.388(4) . ?
C24 C19 1.392(3) . ?
C23 C22 1.371(3) . ?
C22 C21 1.388(3) . ?
C22 N1 1.469(3) . ?
O2 N1 1.222(3) . ?
C10 C9 1.391(3) . ?
C10 C11 1.401(3) . ?
C20 C21 1.383(4) . ?
C20 C19 1.408(3) . ?
C16 C17 1.389(3) . ?
C16 C15 1.399(3) . ?
N1 O1 1.231(3) . ?
C13 C18 1.376(4) . ?
C13 C14 1.386(4) . ?
C6 C1 1.379(4) . ?
C6 C5 1.394(3) . ?
C14 C15 1.386(3) . ?
C17 C18 1.393(3) . ?
C9 C8 1.393(4) . ?
C11 C12 1.380(4) . ?
C12 C7 1.391(4) . ?
C7 C8 1.374(4) . ?
C3 C2 1.387(4) . ?
C2 C1 1.390(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4415943
