#------------------------------------------------------------------------------
#$Date: 2017-01-16 18:09:40 +0200 (Mon, 16 Jan 2017) $
#$Revision: 190560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001721.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_2001721
loop_
_publ_author_name
'Priya, V.'
'Shamala, N.'
'Viswamitra, M. A.'
'Ravindran, T.'
'Jeyaraman, R.'
_publ_section_title
;
 Structure of
 2,4-bis(4-methoxyphenyl)-3-nitroso-3-azabicyclo[3.3.1]nonan-9-one
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              983
_journal_page_last               985
_journal_paper_doi               10.1107/S0108270192011375
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C22 H24 N2 O4'
_chemical_formula_sum            'C22 H24 N2 O4'
_chemical_formula_weight         380.41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
' International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5210(10)
_cell_length_b                   10.872(2)
_cell_length_c                   22.901(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      55
_cell_measurement_theta_min      8
_cell_volume                     1872.6(5)
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_structure_refinement
'SHELX400 [enhanced version of SHELX76 (Sheldrick, 1976)]'
_computing_structure_solution
'MULTAN87 (Debaerdemaeker, Germain, Main, Tate & Woolfson, 1987)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2499
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.67
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_obs   1.87
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     279
_refine_ls_number_reflns         1537
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.1461/[σ²(|F|) + 0.000178|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1537
_reflns_number_total             1968
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1028.cif
_cod_data_source_block           li1028_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-16

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 2.1461/[\s^2^(|F|) +
0.000178|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2.1461/[\s^2^(|F|) + 0.000178|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1872.6
_cod_database_code               2001721
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
C(1) C -.0781(6) -.0538(4) .5013(2) .044(2)
C(2) C .0189(6) .0662(4) .5198(2) .044(3)
N(3) N .0937(5) .1315(3) .4681(2) .039(2)
C(4) C .0193(7) .1269(4) .4083(2) .038(2)
C(5) C -.0742(7) .0023(4) .3961(2) .046(3)
C(6) C .0479(7) -.1073(5) .3823(2) .057(3)
C(7) C .1576(7) -.1475(4) .4349(2) .049(3)
C(8) C .0418(7) -.1653(4) .4890(2) .049(3)
C(9) C -.1860(8) -.0338(4) .4474(2) .045(3)
O(10) O -.3436(5) -.0567(3) .4436(2) .045(3)
C(11) C .1535(7) .0431(4) .5675(2) .059(2)
C(12) C .0989(7) .0522(5) .6242(2) .048(3)
C(13) C .2101(8) .0316(5) .6704(2) .061(4)
C(14) C .3854(8) .0009(5) .6599(2) .048(3)
C(15) C .4454(8) -.0064(5) .6038(3) .052(3)
C(16) C .3302(8) .0165(5) .5570(2) .054(3)
O(17) O .4896(5) -.0152(4) .7084(2) .067(3)
C(18) C .6627(10) -.0619(6) .7013(3) .080(4)
C(19) C .1566(7) .1592(4) .3624(2) .042(2)
C(20) C .3352(7) .1304(5) .3674(2) .050(3)
C(21) C .4488(7) .1607(5) .3223(2) .051(3)
C(22) C .3888(7) .2178(5) .2724(2) .049(3)
C(23) C .2136(7) .2472(5) .2677(2) .049(3)
C(24) C .1003(7) .2187(5) .3132(2) .045(3)
O(25) O .5148(5) .2422(4) .23100(10) .065(2)
C(26) C .4571(9) .2994(6) .1777(3) .077(4)
N(27) N .1620(6) .2466(4) .4758(2) .058(3)
O(28) O .1708(5) .2761(4) .5279(2) .063(2)
HC1 H -.1582(6) -.0751(4) .5391(2) ?
HC2 H -.0780(6) .1276(4) .5387(2) ?
HC4 H -.0819(7) .1972(4) .4055(2) ?
HC5 H -.1506(7) .0200(4) .3571(2) ?
HAC6 H .1373(7) -.0813(5) .3475(2) ?
HBC6 H -.0332(7) -.1837(5) .3682(2) ?
HAC7 H .2229(7) -.2334(4) .4248(2) ?
HBC7 H .2564(7) -.0780(4) .4441(2) ?
HAC8 H -.0413(7) -.2452(4) .4825(2) ?
HBC8 H .1271(7) -.1800(4) .5263(2) ?
HC16 H .3795(8) .0132(5) .5128(2) ?
HC15 H .5825(8) -.0299(5) .5954(3) ?
HC13 H .1614(8) .0393(5) .7146(2) ?
HC12 H -.0378(7) .0766(5) .6329(2) ?
HA18 H .7226(18) -.064(8) .744(3) ?
HB18 H .7381 -.0032 .6724 ?
HC18 H .6574 -.1538 .6835 ?
HC20 H .3850(7) .0849(5) .4060(2) ?
HC21 H .5884(7) .1390(5) .3262(2) ?
HC23 H .1638(7) .2921(5) .2290(2) ?
HC24 H -.0380(7) .2445(5) .3097(2) ?
HA26 H .378(8) .231(6) .153(2) ?
HB26 H .5713 .3274 .1524 ?
HC26 H .3766 .3790 .1876 ?
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(2) C(1) C(8) 115.7(4) yes
C(8) C(1) C(9) 106.4(4) yes
C(1) C(2) C(11) 112.0(4) yes
C(2) N(3) C(4) 125.2(4) yes
C(4) N(3) N(27) 107.1(4) yes
N(3) C(4) C(19) 112.1(4) yes
C(4) C(5) C(6) 116.1(4) yes
C(6) C(5) C(9) 107.3(4) yes
C(6) C(7) C(8) 111.6(4) yes
C(1) C(9) C(5) 112.4(4) yes
C(5) C(9) O(10) 123.1(5) yes
C(2) C(11) C(12) 118.3(4) yes
C(13) C(14) O(17) 115.8(4) yes
N(3) N(27) O(28) 112.5(4) yes
C(4) C(19) C(20) 123.5(4) yes
C(4) C(19) C(24) 118.1(4) yes
C(2) C(1) C(9) 111.1(4) yes
C(1) C(2) N(3) 111.0(4) yes
N(3) C(2) C(11) 113.6(4) yes
C(2) N(3) N(27) 118.3(4) yes
N(3) C(4) C(5) 111.6(4) yes
C(5) C(4) C(19) 112.7(4) yes
C(4) C(5) C(9) 110.0(4) yes
C(5) C(6) C(7) 112.5(4) yes
C(1) C(8) C(7) 112.7(4) yes
C(1) C(9) O(10) 124.1(5) yes
C(2) C(11) C(16) 123.6(4) yes
C(15) C(14) O(17) 124.5(5) yes
C(22) O(25) C(26) 117.6(4) yes
C(14) O(17) C(18) 118.8(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.548(6) yes
C(1) C(9) 1.493(7) yes
C(2) C(11) 1.510(7) yes
N(3) N(27) 1.359(6) yes
C(4) C(19) 1.514(7) yes
C(5) C(9) 1.497(7) yes
C(7) C(8) 1.527(7) yes
C(11) C(16) 1.381(8) yes
C(16) C(15) 1.400(8) yes
C(14) C(13) 1.381(8) yes
C(13) C(12) 1.367(7) yes
C(19) C(24) 1.365(7) yes
C(24) C(23) 1.380(6) yes
C(22) O(25) 1.366(6) yes
C(21) C(20) 1.380(7) yes
N(27) O(28) 1.237(7) yes
C(1) C(8) 1.532(6) yes
C(2) N(3) 1.489(6) yes
N(3) C(4) 1.480(7) yes
C(4) C(5) 1.546(6) yes
C(5) C(6) 1.533(7) yes
C(6) C(7) 1.524(7) yes
C(9) O(10) 1.214(7) yes
C(11) C(12) 1.365(7) yes
C(15) C(14) 1.364(8) yes
C(14) O(17) 1.371(7) yes
O(17) C(18) 1.406(8) yes
C(19) C(20) 1.384(7) yes
C(23) C(22) 1.360(8) yes
C(22) C(21) 1.375(7) yes
O(25) C(26) 1.436(7) yes
C(1) HC1 1.080(6) yes
C(2) HC2 1.077(6) yes
C(4) HC4 1.078(7) yes
C(5) HC5 1.079(7) yes
C(6) HAC6 1.080(7) yes
C(6) HBC6 1.077(8) yes
C(7) HAC7 1.076(6) yes
C(7) HBC7 1.078(7) yes
C(8) HAC8 1.077(7) yes
C(8) HBC8 1.080(7) yes
C(12) HC12 1.080(7) yes
C(13) HC13 1.080(7) yes
C(15) HC15 1.079(9) yes
C(16) HC16 1.079(7) yes
C(18) HA18 1.07(7) yes
C(18) HB18 1.078(7) yes
C(18) HC18 1.075(7) yes
C(20) HC20 1.079(7) yes
C(21) HC21 1.080(7) yes
C(23) HC23 1.078(7) yes
C(24) HC24 1.080(8) yes
C(26) HA26 1.11(6) yes
C(26) HB26 1.079(7) yes
C(26) HC26 1.077(7) yes
