#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003993.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_2003993
loop_
_publ_author_name
'Narayanan, B.'
'Bhadbhade, M. M.'
_publ_section_title
;
 Non-Thermochromic
 Bis(N,N-dimethylethylenediamine)copper(II) Dinitrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2016
_journal_page_last               2018
_journal_paper_doi               10.1107/S0108270195004859
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H24 Cu N6 O6'
_chemical_formula_weight         363.9
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.05(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.099(3)
_cell_length_b                   15.040(4)
_cell_length_c                   9.917(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     1491.4(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1302
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.50
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1124
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1124
_reflns_number_total             1302
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            de1004.cif
_cod_data_source_block           de1004a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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        1491.4(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003993
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cu1 .250 .250 .500 2.058(9)
O1 .3180(3) .3455(2) .9564(3) 5.53(6)
O2 .3341(2) .2697(2) .7759(3) 4.21(5)
O3 .1481(2) .3311(2) .8037(2) 4.93(6)
N1 .2840(2) .3812(2) .4474(2) 2.31(4)
N2 .0623(2) .2894(2) .5038(2) 2.63(4)
N3 .2660(2) .3154(2) .8462(2) 3.00(5)
C1 .1484(3) .4156(2) .3914(3) 3.14(6)
C2 .0484(3) .3860(2) .4808(3) 2.98(6)
C3 .3727(3) .3923(2) .3434(3) 3.48(6)
C4 .3407(4) .4325(2) .5694(3) 3.81(7)
H1C1 .166 .479 .389 3.2
H2C1 .141 .375 .307 3.2
H1C2 .057 .418 .584 3.0
H2C2 -.057 .395 .443 3.0
H1C3 .359 .457 .305 3.5
H2C3 .473 .375 .391 3.5
H3C3 .334 .354 .279 3.5
H1C4 .334 .500 .557 3.9
H2C4 .277 .418 .639 3.9
H3C4 .445 .418 .611 3.9
H1N2 .027 .271 .582 4.0
H2N2 .000 .250 .443 4.0
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
O2 Cu1 N1 96.19(8) yes
O2 Cu1 N2 96.35(8) yes
N1 Cu1 N2 85.05(9) yes
Cu1 N1 C1 104.3(2) yes
Cu1 N1 C3 115.0(2) yes
Cu1 N1 C4 110.3(2) yes
C1 N1 C3 108.6(3) yes
C1 N1 C4 110.7(2) yes
C3 N1 C4 108.1(2) yes
Cu1 N2 C2 111.1(2) yes
N1 C1 C2 109.5(2) yes
N2 C2 C1 109.1(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 2.765(2) no
Cu1 N1 2.082(2) yes
Cu1 N2 1.992(2) yes
N1 C1 1.497(4) yes
N1 C3 1.468(4) yes
N1 C4 1.481(4) yes
N2 C2 1.475(4) yes
C1 C2 1.501(4) yes
