#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000937.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_2000937
loop_
_publ_author_name
'Rychlewska, U.'
_publ_section_title
;Unusual conformation of
 (R,R)-N,N,N',N'-tetramethyltartramide
 (I) and its O,O'-dibenzoyl derivative (II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              965
_journal_page_last               969
_journal_paper_doi               10.1107/S0108270192000921
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H24 N2 O6'
_chemical_formula_weight         412.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.783(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5780(10)
_cell_length_b                   13.6920(10)
_cell_length_c                   8.5080(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      8.0
_cell_volume                     1088.10(19)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2941
_diffrn_reflns_theta_max         58
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.73
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_meas      1.26
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       1.37(1)x10^-5^
_refine_ls_extinction_method     F^*^c=Fc(1-xF²c/sinθ)
_refine_ls_goodness_of_fit_obs   3.4
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2795
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²F+0.0001F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          2810
_reflns_number_total             2906
_reflns_observed_criterion       I>=1.96\s(I)
_cod_data_source_file            ab1002.cif
_cod_data_source_block           ab1002b
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^~F~+0.0001F^2^)' 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~+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1088.1(2)
_cod_database_code               2000937
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .5331(2) .7552(2) .5578(3) .0570(10)
C(2) .4684(2) .8143(2) .4074(3) .0560(10)
C(3) .5824(2) .8398(2) .3133(3) .0610(10)
C(4) .6930(2) .9109(2) .4083(3) .0660(10)
C(11) .2957(3) .7534(3) .6310(4) .0840(10)
C(12) .5085(4) .6675(3) .7952(4) .0870(10)
C(21) .2398(2) .7995(2) .2267(3) .0570(10)
C(22) .1520(2) .7365(2) .1005(3) .0630(10)
C(23) .0288(3) .7766(3) .0053(4) .0840(10)
C(24) -.0568(4) .7193(4) -.1139(4) .104(2)
C(25) -.0191(4) .6256(4) -.1378(4) .108(2)
C(26) .1032(4) .5874(3) -.0463(5) .111(2)
C(27) .1893(3) .6418(3) .0735(4) .0850(10)
C(31) .5577(3) .9034(2) .0473(3) .0640(10)
C(32) .4594(3) .9584(2) -.0823(3) .0610(10)
C(33) .5033(3) .9770(2) -.2245(3) .0710(10)
C(34) .4154(4) 1.0290(2) -.3472(3) .0790(10)
C(35) .2836(4) 1.0615(2) -.3288(3) .0810(10)
C(36) .2391(3) 1.0438(3) -.1878(3) .0800(10)
C(37) .3268(3) .9914(2) -.0641(3) .0670(10)
C(41) .8941(3) .8003(3) .3864(5) .1020(10)
C(42) .9336(4) .9578(4) .5335(5) .118(2)
O(1) .6606(2) .7340(2) .5846(2) .0750(10)
O(2) .36280(10) .7552 .3017(2) .0560(10)
O(3) .5003(2) .8926(2) .1758(2) .0690(10)
O(4) .6490(2) .9861(2) .4571(3) .0910(10)
O(21) .2059(2) .8802(2) .2611(2) .0710(10)
O(31) .6743(2) .8748(2) .0428(2) .0960(10)
N(1) .4475(2) .7293(2) .6559(2) .0650(10)
N(4) .8333(2) .8894(2) .4343(3) .0830(10)
H2 .423 .880 .445 ?
H3 .639 .776 .286 ?
H111 .263 .817 .556 ?
H112 .234 .694 .582 ?
H113 .281 .767 .751 ?
H121 .453 .605 .776 ?
H122 .496 .699 .908 ?
H123 .620 .654 .800 ?
H23 -.001 .851 .023 ?
H24 -.154 .750 -.188 ?
H25 -.086 .582 -.230 ?
H26 .133 .513 -.068 ?
H27 .286 .610 .146 ?
H33 .606 .951 -.239 ?
H34 .450 1.044 -.457 ?
H35 .215 1.101 -.426 ?
H36 .136 1.070 -.174 ?
H37 .292 .976 .046 ?
H411 .908 .750 .487 ?
H412 .997 .816 .359 ?
H413 .824 .769 .282 ?
H421 .892 1.031 .524 ?
H422 1.037 .956 .502 ?
H423 .944 .931 .655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.525(4)
C(1) O(1) 1.227(3)
C(1) N(1) 1.341(3)
C(2) C(3) 1.530(3)
C(2) O(2) 1.444(2)
C(3) C(4) 1.531(3)
C(3) O(3) 1.450(3)
C(4) O(4) 1.220(4)
C(4) N(4) 1.345(3)
C(11) N(1) 1.460(4)
C(12) N(1) 1.468(4)
C(21) C(22) 1.485(3)
C(21) O(2) 1.353(2)
C(21) O(21) 1.206(4)
C(22) C(23) 1.388(4)
C(22) C(27) 1.378(5)
C(23) C(24) 1.396(5)
C(24) C(25) 1.360(8)
C(25) C(26) 1.360(5)
C(26) C(27) 1.379(5)
C(31) C(32) 1.487(4)
C(31) O(3) 1.336(4)
C(31) O(31) 1.192(4)
C(32) C(33) 1.389(4)
C(32) C(37) 1.389(4)
C(33) C(34) 1.384(4)
C(34) C(35) 1.380(5)
C(35) C(36) 1.381(4)
C(36) C(37) 1.392(4)
C(41) N(4) 1.449(5)
C(42) N(4) 1.468(5)
