#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/49/7004985.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_7004985
loop_
_publ_author_name
'Hitchcock, Peter B.'
'Lappert, Michael F.'
'Merle, Philippe G.'
_publ_section_title
;
 Synthesis and structures of selected benzamidinates of Li, Na, Al, Zr
 and Sn(II) using the C1-symmetric ligands [N(SiMe3)C(C6H4Me-4 or
 Ph)NPh]-.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              585
_journal_page_last               594
_journal_paper_doi               10.1039/b614351b
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H14 N2'
_chemical_formula_sum            'C14 H14 N2'
_chemical_formula_weight         210.27
_chemical_name_common            '[PhNC(NH2)(C6H4Me)]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-06-16T10:43:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.654(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6672(5)
_cell_length_b                   17.708(2)
_cell_length_c                   10.1078(9)
_cell_measurement_reflns_used    12074
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     1164.37(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.069
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6024
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.2960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                1487
_reflns_number_total             1981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614351b.txt
_cod_data_source_block           (11)-jun1900
_cod_original_cell_volume        1164.38(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.4563(3) 0.28788(10) 0.08888(16) 0.0322(5) Uani 1 1 d . . .
N2 N 0.4996(3) 0.27043(12) 0.32252(18) 0.0403(5) Uani 1 1 d . . .
H2B H 0.615(4) 0.3010(15) 0.339(2) 0.046(7) Uiso 1 1 d . . .
H2A H 0.467(3) 0.2503(13) 0.395(2) 0.038(6) Uiso 1 1 d . . .
C1 C 0.4070(3) 0.25573(12) 0.19264(19) 0.0299(5) Uani 1 1 d . . .
C2 C 0.2331(3) 0.20088(12) 0.16862(19) 0.0302(5) Uani 1 1 d . . .
C3 C 0.1728(3) 0.16520(13) 0.0431(2) 0.0342(5) Uani 1 1 d . . .
H3 H 0.257(3) 0.1732(13) -0.027(2) 0.035(5) Uiso 1 1 d . . .
C4 C 0.0011(3) 0.11915(13) 0.0155(2) 0.0369(6) Uani 1 1 d . . .
H4 H -0.045(3) 0.0954(14) -0.075(2) 0.049(7) Uiso 1 1 d . . .
C5 C -0.1180(3) 0.10769(12) 0.1105(2) 0.0362(6) Uani 1 1 d . . .
C6 C -0.0567(3) 0.14264(13) 0.2360(2) 0.0380(6) Uani 1 1 d . . .
H6 H -0.144(4) 0.1369(14) 0.308(2) 0.048(6) Uiso 1 1 d . . .
C7 C 0.1170(3) 0.18780(13) 0.2655(2) 0.0355(6) Uani 1 1 d . . .
H7 H 0.164(3) 0.2110(13) 0.360(2) 0.040(6) Uiso 1 1 d . . .
C8 C -0.3069(4) 0.05852(17) 0.0793(3) 0.0491(7) Uani 1 1 d . . .
H8C H -0.265(6) 0.002(3) 0.095(4) 0.118(14) Uiso 1 1 d . . .
H8B H -0.403(6) 0.065(2) 0.132(4) 0.097(12) Uiso 1 1 d . . .
H8A H -0.384(6) 0.063(2) -0.012(4) 0.112(13) Uiso 1 1 d . . .
C9 C 0.6128(3) 0.34409(12) 0.11258(18) 0.0313(5) Uani 1 1 d . . .
C10 C 0.8055(3) 0.32829(14) 0.0887(2) 0.0373(6) Uani 1 1 d . . .
H10 H 0.827(4) 0.2776(15) 0.061(3) 0.058(8) Uiso 1 1 d . . .
C11 C 0.9540(4) 0.38411(15) 0.1018(2) 0.0431(6) Uani 1 1 d . . .
H11 H 1.092(4) 0.3707(16) 0.082(3) 0.061(8) Uiso 1 1 d . . .
C12 C 0.9119(4) 0.45703(14) 0.1380(2) 0.0427(6) Uani 1 1 d . . .
H12 H 1.022(4) 0.4959(15) 0.142(2) 0.052(7) Uiso 1 1 d . . .
C13 C 0.7202(4) 0.47297(15) 0.1624(2) 0.0451(6) Uani 1 1 d . . .
H13 H 0.682(4) 0.5243(16) 0.183(2) 0.052(7) Uiso 1 1 d . . .
C14 C 0.5715(4) 0.41735(14) 0.1497(2) 0.0417(6) Uani 1 1 d . . .
H14 H 0.427(4) 0.4298(15) 0.164(3) 0.058(7) 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 0 '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 C9 118.48(16) . . ?
N1 C1 N2 124.0(2) . . ?
N1 C1 C2 118.68(17) . . ?
N2 C1 C2 117.27(18) . . ?
C7 C2 C3 118.00(19) . . ?
C7 C2 C1 121.69(18) . . ?
C3 C2 C1 120.14(17) . . ?
C4 C3 C2 120.80(19) . . ?
C3 C4 C5 121.3(2) . . ?
C4 C5 C6 117.9(2) . . ?
C4 C5 C8 121.2(2) . . ?
C6 C5 C8 120.9(2) . . ?
C7 C6 C5 121.2(2) . . ?
C6 C7 C2 120.8(2) . . ?
C10 C9 C14 118.7(2) . . ?
C10 C9 N1 120.2(2) . . ?
C14 C9 N1 120.98(19) . . ?
C11 C10 C9 120.7(2) . . ?
C10 C11 C12 120.5(2) . . ?
C13 C12 C11 119.0(2) . . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 C9 120.5(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
N1 C1 1.297(3) . ?
N1 C9 1.424(3) . ?
N2 C1 1.348(3) . ?
C1 C2 1.491(3) . ?
C2 C7 1.395(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.391(3) . ?
C5 C8 1.506(3) . ?
C6 C7 1.385(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.394(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.388(4) . ?
C12 C13 1.383(4) . ?
C13 C14 1.383(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 302954
