#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/39/7003974.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_7003974
loop_
_publ_author_name
'Dureen, Meghan A.'
'Stephan, Douglas W.'
_publ_section_title
;
 Biphenylamide ligand complexes of Li and Al: hemilabile arene donors?
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4723
_journal_page_last               4731
_journal_paper_doi               10.1039/b801772g
_journal_year                    2008
_chemical_formula_sum            'C24 H19 N'
_chemical_formula_weight         321.40
_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                 93.663(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.522(9)
_cell_length_b                   9.269(6)
_cell_length_c                   15.116(10)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1751(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14224
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.817103
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0451
_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)+(0.0571P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                1532
_reflns_number_total             2557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801772g.txt
_cod_data_source_block           (2-C6H4-Ph)2NH
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003974
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
N1 N 0.78868(15) 0.1626(2) 0.22825(12) 0.0667(6) Uani 1 1 d . . .
H1A H 0.8379 0.1927 0.2661 0.080 Uiso 1 1 calc R . .
C1 C 0.69893(17) 0.1043(2) 0.26310(15) 0.0499(6) Uani 1 1 d . . .
C2 C 0.68491(17) 0.1190(2) 0.35440(15) 0.0492(6) Uani 1 1 d . . .
C3 C 0.59131(19) 0.0677(2) 0.38662(17) 0.0614(7) Uani 1 1 d . . .
H3A H 0.5805 0.0792 0.4465 0.074 Uiso 1 1 calc R . .
C4 C 0.51426(19) 0.0008(3) 0.33352(19) 0.0692(7) Uani 1 1 d . . .
H4A H 0.4513 -0.0307 0.3566 0.083 Uiso 1 1 calc R . .
C5 C 0.53093(19) -0.0195(3) 0.24586(18) 0.0650(7) Uani 1 1 d . . .
H5A H 0.4798 -0.0678 0.2097 0.078 Uiso 1 1 calc R . .
C6 C 0.62200(17) 0.0307(2) 0.21080(15) 0.0566(6) Uani 1 1 d . . .
H6A H 0.6324 0.0151 0.1512 0.068 Uiso 1 1 calc R . .
C7 C 0.76744(17) 0.1887(3) 0.41423(14) 0.0516(6) Uani 1 1 d . . .
C8 C 0.87118(19) 0.1376(3) 0.42227(16) 0.0690(7) Uani 1 1 d . . .
H8A H 0.8892 0.0562 0.3905 0.083 Uiso 1 1 calc R . .
C9 C 0.9479(2) 0.2045(3) 0.47601(19) 0.0835(8) Uani 1 1 d . . .
H9A H 1.0174 0.1685 0.4804 0.100 Uiso 1 1 calc R . .
C10 C 0.9230(3) 0.3241(3) 0.52338(18) 0.0833(9) Uani 1 1 d . . .
H10A H 0.9757 0.3708 0.5588 0.100 Uiso 1 1 calc R . .
C11 C 0.8207(3) 0.3746(3) 0.51853(17) 0.0779(8) Uani 1 1 d . . .
H11A H 0.8029 0.4540 0.5523 0.093 Uiso 1 1 calc R . .
C12 C 0.7435(2) 0.3083(3) 0.46363(16) 0.0618(7) Uani 1 1 d . . .
H12A H 0.6741 0.3448 0.4598 0.074 Uiso 1 1 calc R . .
C13 C 0.80945(18) 0.1787(2) 0.13870(15) 0.0542(6) Uani 1 1 d . . .
C14 C 0.90939(18) 0.1396(2) 0.11034(15) 0.0528(6) Uani 1 1 d . . .
C15 C 0.92926(19) 0.1676(2) 0.02314(16) 0.0626(7) Uani 1 1 d . . .
H15A H 0.9958 0.1435 0.0033 0.075 Uiso 1 1 calc R . .
C16 C 0.8544(2) 0.2296(3) -0.03531(17) 0.0727(7) Uani 1 1 d . . .
H16A H 0.8698 0.2459 -0.0938 0.087 Uiso 1 1 calc R . .
C17 C 0.7570(2) 0.2669(3) -0.00639(18) 0.0723(8) Uani 1 1 d . . .
H17A H 0.7056 0.3089 -0.0454 0.087 Uiso 1 1 calc R . .
C18 C 0.73484(19) 0.2424(3) 0.08030(16) 0.0646(7) Uani 1 1 d . . .
H18A H 0.6687 0.2692 0.0997 0.077 Uiso 1 1 calc R . .
C19 C 0.99186(18) 0.0710(2) 0.17115(15) 0.0546(6) Uani 1 1 d . . .
C20 C 1.0942(2) 0.1266(3) 0.18146(18) 0.0721(8) Uani 1 1 d . . .
H20A H 1.1112 0.2087 0.1500 0.086 Uiso 1 1 calc R . .
C21 C 1.1713(2) 0.0634(3) 0.2370(2) 0.0903(9) Uani 1 1 d . . .
H21A H 1.2396 0.1030 0.2431 0.108 Uiso 1 1 calc R . .
C22 C 1.1478(3) -0.0580(4) 0.2837(2) 0.0899(9) Uani 1 1 d . . .
H22A H 1.1995 -0.1001 0.3224 0.108 Uiso 1 1 calc R . .
C23 C 1.0477(3) -0.1164(3) 0.27272(19) 0.0819(8) Uani 1 1 d . . .
H23A H 1.0319 -0.2002 0.3031 0.098 Uiso 1 1 calc R . .
C24 C 0.9705(2) -0.0530(3) 0.21745(17) 0.0663(7) Uani 1 1 d . . .
H24A H 0.9027 -0.0941 0.2110 0.080 Uiso 1 1 calc R . .
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
C1 N1 C13 127.97(19) . . ?
N1 C1 C6 121.9(2) . . ?
N1 C1 C2 119.4(2) . . ?
C6 C1 C2 118.7(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C7 120.7(2) . . ?
C1 C2 C7 121.0(2) . . ?
C4 C3 C2 122.2(2) . . ?
C3 C4 C5 119.1(2) . . ?
C4 C5 C6 120.7(2) . . ?
C5 C6 C1 120.8(2) . . ?
C12 C7 C8 117.6(2) . . ?
C12 C7 C2 121.0(2) . . ?
C8 C7 C2 121.4(2) . . ?
C9 C8 C7 121.2(3) . . ?
C10 C9 C8 120.3(3) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C11 C12 120.0(3) . . ?
C11 C12 C7 121.1(3) . . ?
C18 C13 C14 120.0(2) . . ?
C18 C13 N1 120.3(2) . . ?
C14 C13 N1 119.6(2) . . ?
C15 C14 C13 117.6(2) . . ?
C15 C14 C19 120.8(2) . . ?
C13 C14 C19 121.6(2) . . ?
C16 C15 C14 122.4(2) . . ?
C17 C16 C15 119.2(2) . . ?
C16 C17 C18 120.1(3) . . ?
C17 C18 C13 120.8(2) . . ?
C24 C19 C20 117.5(2) . . ?
C24 C19 C14 121.5(2) . . ?
C20 C19 C14 121.0(2) . . ?
C21 C20 C19 121.5(3) . . ?
C20 C21 C22 120.0(3) . . ?
C23 C22 C21 119.3(3) . . ?
C22 C23 C24 120.7(3) . . ?
C23 C24 C19 120.9(3) . . ?
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
N1 C1 1.381(3) . ?
N1 C13 1.403(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.409(3) . ?
C2 C3 1.382(3) . ?
C2 C7 1.478(3) . ?
C3 C4 1.364(3) . ?
C4 C5 1.367(3) . ?
C5 C6 1.369(3) . ?
C7 C12 1.380(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.367(3) . ?
C9 C10 1.366(4) . ?
C10 C11 1.361(4) . ?
C11 C12 1.378(3) . ?
C13 C18 1.377(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.382(3) . ?
C14 C19 1.481(3) . ?
C15 C16 1.372(3) . ?
C16 C17 1.366(3) . ?
C17 C18 1.375(3) . ?
C19 C24 1.381(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.369(3) . ?
C21 C22 1.370(4) . ?
C22 C23 1.365(4) . ?
C23 C24 1.370(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 28416213
