#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/57/2005733.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005733
loop_
_publ_author_name
'Corden, J. P.'
'Errington, W.'
'Moore, P.'
'Phillips, P. R.'
'Wallbridge, M. G. H.'
_publ_section_title
;
 Two Schiff Base Ligands Derived from 2,2-Dimethyl-1,3-propanediamine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3199
_journal_page_last               3202
_journal_paper_doi               10.1107/S0108270196011134
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C31 H30 N2 O2'
_chemical_formula_weight         462.57
_chemical_name_systematic
;
 2,2'-[2,2-dimethyl-1,3-propanediylbis(nitrilophenylmethylidyne)]diphenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                99.39(6)
_cell_angle_beta                 110.22(5)
_cell_angle_gamma                99.35(5)
_cell_formula_units_Z            2
_cell_length_a                   10.261(9)
_cell_length_b                   10.786(6)
_cell_length_c                   12.425(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      1.80
_cell_volume                     1237.0(15)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1992)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device
' Delft Instruments FAST TV area detector diffractometer'
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5128
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.950
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_obs          0.0514
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+( 0.0750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1402
_refine_ls_wR_factor_obs         0.1259
_reflns_number_observed          2573
_reflns_number_total             3510
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1090.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+( 0.0750P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1237.0(14)
_cod_database_code               2005733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
O1 1 -0.4860(2) 0.1703(2) 0.73844(15) 0.0411(5) Uani d D O
H1A 1 -0.4573(13) 0.1684(24) 0.6827(8) 0.062 Uiso calc RD H
O2 1 0.0741(2) 0.3330(2) 0.52971(15) 0.0389(4) Uani d D O
H2A 1 -0.0097(5) 0.3402(20) 0.5176(9) 0.058 Uiso calc RD H
N1 1 -0.3256(2) 0.1374(2) 0.6273(2) 0.0257(4) Uani d D N
N2 1 -0.1306(2) 0.3939(2) 0.5778(2) 0.0288(5) Uani d D N
C1 1 -0.3885(2) 0.1426(2) 0.8300(2) 0.0294(5) Uani d D C
C2 1 -0.4169(3) 0.1374(2) 0.9306(2) 0.0382(6) Uani d . C
H2 1 -0.5039(3) 0.1541(2) 0.9335(2) 0.046 Uiso calc R H
C3 1 -0.3212(3) 0.1086(2) 1.0265(2) 0.0395(6) Uani d . C
H3 1 -0.3426(3) 0.1055(2) 1.0947(2) 0.047 Uiso calc R H
C4 1 -0.1939(3) 0.0841(2) 1.0241(2) 0.0353(6) Uani d . C
H4 1 -0.1277(3) 0.0643(2) 1.0904(2) 0.042 Uiso calc R H
C5 1 -0.1640(2) 0.0886(2) 0.9249(2) 0.0285(5) Uani d . C
H5 1 -0.0765(2) 0.0715(2) 0.9236(2) 0.034 Uiso calc R H
C6 1 -0.2589(2) 0.1177(2) 0.8257(2) 0.0244(5) Uani d . C
C7 1 -0.2289(2) 0.1174(2) 0.7171(2) 0.0231(5) Uani d . C
C8 1 -0.0892(2) 0.0946(2) 0.7176(2) 0.0229(5) Uani d . C
C9 1 -0.0829(2) -0.0147(2) 0.6441(2) 0.0274(5) Uani d . C
H9 1 -0.1682(2) -0.0778(2) 0.5953(2) 0.033 Uiso calc R H
C10 1 0.0464(2) -0.0317(2) 0.6418(2) 0.0309(6) Uani d . C
H10 1 0.0497(2) -0.1072(2) 0.5922(2) 0.037 Uiso calc R H
C11 1 0.1710(2) 0.0598(2) 0.7108(2) 0.0326(6) Uani d . C
H11 1 0.2596(2) 0.0485(2) 0.7076(2) 0.039 Uiso calc R H
C12 1 0.1660(2) 0.1682(2) 0.7845(2) 0.0308(6) Uani d . C
H12 1 0.2517(2) 0.2312(2) 0.8329(2) 0.037 Uiso calc R H
C13 1 0.0377(2) 0.1850(2) 0.7882(2) 0.0274(5) Uani d . C
H13 1 0.0356(2) 0.2595(2) 0.8397(2) 0.033 Uiso calc R H
C14 1 -0.3086(2) 0.1363(2) 0.5155(2) 0.0260(5) Uani d . C
H14A 1 -0.3604(2) 0.0511(2) 0.4603(2) 0.031 Uiso calc R H
H14B 1 -0.2060(2) 0.1477(2) 0.5289(2) 0.031 Uiso calc R H
C15 1 -0.3649(2) 0.2431(2) 0.4588(2) 0.0283(5) Uani d . C
C16 1 -0.3441(3) 0.2308(2) 0.3419(2) 0.0348(6) Uani d . C
H16A 1 -0.3815(14) 0.2966(9) 0.3027(6) 0.052 Uiso calc R H
H16B 1 -0.3955(13) 0.1446(5) 0.2909(5) 0.052 Uiso calc R H
H16C 1 -0.2421(3) 0.2433(14) 0.3570(2) 0.052 Uiso calc R H
C17 1 -0.5240(2) 0.2277(2) 0.4352(2) 0.0357(6) Uani d . C
H17A 1 -0.5565(4) 0.2997(8) 0.4038(12) 0.054 Uiso calc R H
H17B 1 -0.5387(3) 0.2275(14) 0.5090(3) 0.054 Uiso calc R H
H17C 1 -0.5786(3) 0.1459(7) 0.3776(10) 0.054 Uiso calc R H
C18 1 -0.2851(2) 0.3764(2) 0.5409(2) 0.0304(6) Uani d . C
H18A 1 -0.3155(2) 0.4442(2) 0.4997(2) 0.036 Uiso calc R H
H18B 1 -0.3101(2) 0.3862(2) 0.6115(2) 0.036 Uiso calc R H
C19 1 -0.0432(2) 0.4698(2) 0.6779(2) 0.0268(5) Uani d . C
C20 1 -0.0953(2) 0.5497(2) 0.7574(2) 0.0257(5) Uani d . C
C21 1 -0.1174(2) 0.6694(2) 0.7390(2) 0.0326(6) Uani d . C
H21 1 -0.0952(2) 0.7013(2) 0.6790(2) 0.039 Uiso calc R H
C22 1 -0.1718(3) 0.7421(2) 0.8077(2) 0.0356(6) Uani d . C
H22 1 -0.1858(3) 0.8243(2) 0.7952(2) 0.043 Uiso calc R H
C23 1 -0.2056(2) 0.6964(2) 0.8938(2) 0.0374(6) Uani d . C
H23 1 -0.2438(2) 0.7467(2) 0.9401(2) 0.045 Uiso calc R H
C24 1 -0.1843(3) 0.5780(2) 0.9132(2) 0.0391(6) Uani d . C
H24 1 -0.2078(3) 0.5463(2) 0.9728(2) 0.047 Uiso calc R H
C25 1 -0.1282(3) 0.5050(2) 0.8453(2) 0.0347(6) Uani d . C
H25 1 -0.1124(3) 0.4237(2) 0.8594(2) 0.042 Uiso calc R H
C26 1 0.1102(2) 0.4762(2) 0.7127(2) 0.0262(5) Uani d . C
C27 1 0.2098(2) 0.5486(2) 0.8239(2) 0.0309(6) Uani d . C
H27 1 0.1780(2) 0.6000(2) 0.8748(2) 0.037 Uiso calc R H
C28 1 0.3521(3) 0.5470(2) 0.8609(2) 0.0394(6) Uani d . C
H28 1 0.4171(3) 0.5952(2) 0.9371(2) 0.047 Uiso calc R H
C29 1 0.3999(3) 0.4745(2) 0.7861(2) 0.0405(6) Uani d . C
H29 1 0.4980(3) 0.4728(2) 0.8113(2) 0.049 Uiso calc R H
C30 1 0.3066(3) 0.4053(2) 0.6762(2) 0.0379(6) Uani d . C
H30 1 0.3412(3) 0.3569(2) 0.6255(2) 0.046 Uiso calc R H
C31 1 0.1623(3) 0.4045(2) 0.6374(2) 0.0312(6) Uani d D C
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C7 N1 C14 122.4(2) no
C19 N2 C18 121.4(2) no
O1 C1 C2 118.8(2) no
O1 C1 C6 121.8(2) ?
C2 C1 C6 119.5(2) ?
C3 C2 C1 121.1(2) ?
C2 C3 C4 120.3(2) ?
C5 C4 C3 119.4(2) ?
C4 C5 C6 121.8(2) ?
C5 C6 C1 117.9(2) ?
C5 C6 C7 121.7(2) ?
C1 C6 C7 120.4(2) ?
N1 C7 C6 117.8(2) no
N1 C7 C8 123.5(2) ?
C6 C7 C8 118.6(2) ?
C13 C8 C9 118.4(2) ?
C13 C8 C7 120.5(2) ?
C9 C8 C7 121.0(2) ?
C10 C9 C8 120.4(2) ?
C9 C10 C11 120.5(2) ?
C10 C11 C12 119.6(2) ?
C13 C12 C11 120.2(2) ?
C12 C13 C8 120.9(2) ?
N1 C14 C15 112.4(2) no
C16 C15 C18 110.8(2) ?
C16 C15 C17 109.3(2) ?
C18 C15 C17 107.8(2) ?
C16 C15 C14 107.7(2) ?
C18 C15 C14 110.5(2) ?
C17 C15 C14 110.7(2) ?
N2 C18 C15 111.4(2) no
N2 C19 C26 118.4(2) no
N2 C19 C20 121.6(2) no
C26 C19 C20 120.0(2) ?
C25 C20 C21 119.1(2) ?
C25 C20 C19 121.8(2) ?
C21 C20 C19 119.1(2) ?
C22 C21 C20 120.1(2) ?
C23 C22 C21 120.5(2) ?
C22 C23 C24 120.1(2) ?
C23 C24 C25 119.7(2) ?
C20 C25 C24 120.5(2) ?
C27 C26 C31 117.6(2) ?
C27 C26 C19 121.4(2) ?
C31 C26 C19 121.0(2) ?
C28 C27 C26 121.8(2) ?
C27 C28 C29 119.5(3) ?
C30 C29 C28 120.4(2) ?
C29 C30 C31 121.1(2) ?
O2 C31 C30 119.0(2) ?
O2 C31 C26 121.3(2) no
C30 C31 C26 119.7(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.343(3) no
O2 C31 1.344(3) no
N1 C7 1.289(3) no
N1 C14 1.457(3) no
N2 C19 1.296(3) no
N2 C18 1.460(3) no
C1 C2 1.386(3) ?
C1 C6 1.416(3) ?
C2 C3 1.375(4) ?
C3 C4 1.383(4) ?
C4 C5 1.376(3) ?
C5 C6 1.400(3) ?
C6 C7 1.483(3) ?
C7 C8 1.492(3) ?
C8 C13 1.391(3) ?
C8 C9 1.393(3) ?
C9 C10 1.378(3) ?
C10 C11 1.378(4) ?
C11 C12 1.382(3) ?
C12 C13 1.373(3) ?
C14 C15 1.535(3) ?
C15 C16 1.528(3) ?
C15 C18 1.530(3) ?
C15 C17 1.531(3) ?
C19 C26 1.468(3) ?
C19 C20 1.497(3) ?
C20 C25 1.383(3) ?
C20 C21 1.388(3) ?
C21 C22 1.381(3) ?
C22 C23 1.372(3) ?
C23 C24 1.376(3) ?
C24 C25 1.389(3) ?
C26 C27 1.405(3) ?
C26 C31 1.414(3) ?
C27 C28 1.375(3) ?
C28 C29 1.384(4) ?
C29 C30 1.368(4) ?
C30 C31 1.388(4) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 179.5(2) ?
C6 C1 C2 C3 0.0(3) ?
C1 C2 C3 C4 0.0(4) ?
C2 C3 C4 C5 -0.1(3) ?
C3 C4 C5 C6 0.1(3) ?
C4 C5 C6 C1 -0.1(3) ?
C4 C5 C6 C7 -177.6(2) ?
O1 C1 C6 C5 -179.5(2) ?
C2 C1 C6 C5 0.0(3) ?
O1 C1 C6 C7 -2.0(3) no
C2 C1 C6 C7 177.5(2) ?
C14 N1 C7 C6 -178.6(2) ?
C14 N1 C7 C8 1.6(3) ?
C5 C6 C7 N1 175.8(2) ?
C1 C6 C7 N1 -1.6(3) no
C5 C6 C7 C8 -4.4(3) ?
C1 C6 C7 C8 178.2(2) ?
N1 C7 C8 C13 112.7(2) ?
C6 C7 C8 C13 -67.1(3) ?
N1 C7 C8 C9 -64.7(3) ?
C6 C7 C8 C9 115.5(2) ?
C13 C8 C9 C10 -0.2(3) ?
C7 C8 C9 C10 177.2(2) ?
C8 C9 C10 C11 -0.9(3) ?
C9 C10 C11 C12 1.3(3) ?
C10 C11 C12 C13 -0.6(3) ?
C11 C12 C13 C8 -0.5(3) ?
C9 C8 C13 C12 0.9(3) ?
C7 C8 C13 C12 -176.5(2) ?
C7 N1 C14 C15 -139.8(2) no
N1 C14 C15 C16 -178.9(2) ?
N1 C14 C15 C18 59.8(2) no
N1 C14 C15 C17 -59.5(2) ?
C19 N2 C18 C15 -151.8(2) ?
C16 C15 C18 N2 -66.3(2) ?
C17 C15 C18 N2 174.1(2) ?
C14 C15 C18 N2 53.1(2) no
C18 N2 C19 C26 176.1(2) ?
C18 N2 C19 C20 -3.9(3) ?
N2 C19 C20 C25 91.7(3) ?
C26 C19 C20 C25 -88.2(3) ?
N2 C19 C20 C21 -85.2(3) ?
C26 C19 C20 C21 94.8(2) ?
C25 C20 C21 C22 -0.1(3) ?
C19 C20 C21 C22 177.0(2) ?
C20 C21 C22 C23 -0.6(4) ?
C21 C22 C23 C24 0.6(4) ?
C22 C23 C24 C25 0.1(4) ?
C21 C20 C25 C24 0.8(3) ?
C19 C20 C25 C24 -176.2(2) ?
C23 C24 C25 C20 -0.8(4) ?
N2 C19 C26 C27 -175.0(2) ?
C20 C19 C26 C27 5.0(3) ?
N2 C19 C26 C31 1.9(3) no
C20 C19 C26 C31 -178.1(2) ?
C31 C26 C27 C28 -2.3(3) ?
C19 C26 C27 C28 174.7(2) ?
C26 C27 C28 C29 1.4(3) ?
C27 C28 C29 C30 0.2(4) ?
C28 C29 C30 C31 -0.8(4) ?
C29 C30 C31 O2 -178.6(2) ?
C29 C30 C31 C26 -0.1(3) ?
C27 C26 C31 O2 -179.9(2) ?
C19 C26 C31 O2 3.1(3) no
C27 C26 C31 C30 1.6(3) ?
C19 C26 C31 C30 -175.4(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21186634
