#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010210.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_2010210
loop_
_publ_author_name
'He, Y.'
'Su, G.'
'Shi, J.'
_publ_section_title
;
 4,4'-Methylenediiminobis(benzophenone)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1786
_journal_page_last               1788
_journal_paper_doi               10.1107/S0108270194002246
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C27 H22 N2 O2'
_chemical_formula_sum            'C27 H22 N2 O2'
_chemical_formula_weight         406.48
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.003(2)
_cell_length_b                   14.636(3)
_cell_length_c                   28.724(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     4205.3(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'not measured'
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4252
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        5.1
_diffrn_standards_interval_time  66
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_type   'empirical, based on azimuthal scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.30
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1502
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          1502
_reflns_number_total             4180
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1081.cif
_cod_data_source_block           li1081_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4205(3)
_cod_database_code               2010210
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) -.1916(7) .0654(7) .5683(3)
O(2) .8979(5) .5138(3) .70460(10)
N(1) .2479(6) .1425(4) .7205(2)
N(2) .4660(5) .1952(3) .6979(2)
C(1) -.0959(9) .1143(6) .5664(3)
C(2) .3501(7) .2115(4) .7276(2)
C(3) .8850(6) .4506(4) .6770(2)
C(11) -.0720(10) .1627(7) .5215(3)
C(12) .0190(10) .1320(10) .4893(5)
C(13) .0360(10) .1760(10) .4468(5)
C(14) -.0380(10) .2510(10) .4376(4)
C(15) -.1240(10) .2820(10) .4683(5)
C(16) -.1430(10) .2364(8) .5104(3)
C(21) .1632(7) .1410(4) .6831(2)
C(22) .1789(6) .1977(4) .6442(2)
C(23) .0967(7) .1885(4) .6069(2)
C(24) -.0065(6) .1249(5) .6056(2)
C(25) -.0258(7) .0702(4) .6450(3)
C(26) .0589(7) .0780(5) .6829(2)
C(31) .5692(6) .2565(4) .6939(2)
C(32) .5682(6) .3404(4) .7177(2)
C(33) .6712(6) .4011(4) .7116(2)
C(34) .7789(6) .3832(4) .6816(2)
C(35) .7794(6) .2987(4) .6587(2)
C(36) .6773(6) .2366(4) .6652(2)
C(41) .9806(7) .4445(4) .6368(2)
C(42) 1.1162(8) .4561(5) .6453(3)
C(43) 1.2070(8) .4544(6) .6098(4)
C(44) 1.1650(10) .4429(6) .5649(4)
C(45) 1.0330(10) .4314(6) .5557(3)
C(46) .9391(7) .4320(5) .5915(2)
H(1) .0746 .0805 .4975
H(2) .0950 .1561 .4241
H(3) -.0341 .2879 .4099
H(4) -.1760 .3365 .4635
H(5) -.2096 .2568 .5318
H(6) .2473 .2427 .6438
H(7) .1103 .2260 .5805
H(8) -.0981 .0289 .6462
H(9) .0459 .0396 .7089
H(10) .4965 .3544 .7381
H(11) .6689 .4564 .7285
H(12) .8500 .2831 .6382
H(13) .6802 .1788 .6503
H(14) 1.1472 .4655 .6765
H(15) 1.2999 .4625 .6153
H(16) 1.2268 .4419 .5395
H(17) 1.0045 .4249 .5241
H(18) .8478 .4237 .5845
H(19) .2415 .0943 .7437
H(20) .4695 .1388 .6801
H(21) .3118 .2716 .7207
H(22) .3770 .2413 .7601
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
C(21) N(1) C(2) 123.9(5) yes
C(31) N(2) C(2) 122.6(5) yes
O(1) C(1) C(24) 121.6(9) yes
O(1) C(1) C(11) 116.9(8) yes
C(24) C(1) C(11) 121.6(7) yes
N(1) C(2) N(2) 111.3(5) yes
O(2) C(3) C(34) 122.1(6) yes
O(2) C(3) C(41) 118.4(6) yes
C(34) C(3) C(41) 119.5(6) yes
C(16) C(11) C(12) 117.0(10) yes
C(16) C(11) C(1) 120.0(10) yes
C(12) C(11) C(1) 122.0(10) yes
C(11) C(12) C(13) 121.0(10) yes
C(14) C(13) C(12) 119.0(10) yes
C(15) C(14) C(13) 121.0(10) yes
C(14) C(15) C(16) 120.0(10) yes
C(11) C(16) C(15) 122.0(10) yes
N(1) C(21) C(26) 118.5(6) yes
N(1) C(21) C(22) 123.2(6) yes
C(26) C(21) C(22) 118.3(6) yes
C(23) C(22) C(21) 120.2(6) yes
C(22) C(23) C(24) 122.5(6) yes
C(23) C(24) C(25) 117.7(6) yes
C(23) C(24) C(1) 123.4(7) yes
C(25) C(24) C(1) 118.9(7) yes
C(26) C(25) C(24) 120.3(6) yes
C(25) C(26) C(21) 121.0(6) yes
N(2) C(31) C(36) 119.9(6) yes
N(2) C(31) C(32) 121.7(6) yes
C(36) C(31) C(32) 118.5(6) yes
C(33) C(32) C(31) 119.9(5) yes
C(32) C(33) C(34) 122.3(5) yes
C(35) C(34) C(33) 117.1(6) yes
C(35) C(34) C(3) 123.6(6) yes
C(33) C(34) C(3) 119.3(6) yes
C(36) C(35) C(34) 121.0(5) yes
C(35) C(36) C(31) 121.2(5) yes
C(46) C(41) C(42) 118.5(7) yes
C(46) C(41) C(3) 122.8(6) yes
C(42) C(41) C(3) 118.6(6) yes
C(43) C(42) C(41) 121.0()7) yes
C(42) C(43) C(44) 120.1(8) yes
C(45) C(44) C(43) 120.0(8) yes
C(44) C(45) C(46) 120.7(8) yes
C(41) C(46) C(45) 119.7(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.196(9) yes
O(2) C(3) 1.224(6) yes
N(1) C(21) 1.369(7) yes
N(1) C(2) 1.451(8) yes
N(2) C(31) 1.372(7) yes
N(2) C(2) 1.459(7) yes
C(1) C(24) 1.450(10) yes
C(1) C(11) 1.490(10) yes
C(3) C(34) 1.454(8) yes
C(3) C(41) 1.503(8) yes
C(11) C(16) 1.330(10) yes
C(11) C(12) 1.370(10) yes
C(12) C(13) 1.39(2) yes
C(13) C(14) 1.35(2) yes
C(14) C(15) 1.31(2) yes
C(15) C(16) 1.400(10) yes
C(21) C(26) 1.392(8) yes
C(21) C(22) 1.400(8) yes
C(22) C(23) 1.356(8) yes
C(23) C(24) 1.391(8) yes
C(24) C(25) 1.398(8) yes
C(25) C(26) 1.385(9) yes
C(31) C(36) 1.390(7) yes
C(31) C(32) 1.406(8) yes
C(32) C(33) 1.370(8) yes
C(33) C(34) 1.404(7) yes
C(34) C(35) 1.401(7) yes
C(35) C(36) 1.380(8) yes
C(41) C(46) 1.378(8) yes
C(41) C(42) 1.389(9) yes
C(42) C(43) 1.370(10) yes
C(43) C(44) 1.370(10) yes
C(44) C(45) 1.350(10) yes
C(45) C(46) 1.390(10) yes
