#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:18:08 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4321802
loop_
_publ_author_name
'Fred B. Stocker'
'Teodora P. Staeva'
'Chad M. Rienstra'
'Doyle Britton'
_publ_contact_author
;
Fred Stocker
Department of Chemistry
Macalester College
St. Paul, MN 55105
;
_publ_contact_author_email       stocker@macalester.edu
_publ_contact_author_fax         612-696-6432
_publ_contact_author_phone       612-696-6351
_publ_section_title
;
 Crystal Structures of a Series of Complexes Produced by Reaction of
 Copper(I) Cyanide with Diamines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              984
_journal_page_last               991
_journal_paper_doi               10.1021/ic970226b
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        systhesis
_chemical_formula_sum            'C6 H10 Cu2 N4'
_chemical_formula_weight         265.26
_chemical_name_systematic        ' copper(I) cyanide/piperazine complex'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.439(3)
_cell_length_b                   10.561(2)
_cell_length_c                   8.870(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    297
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      9.3
_cell_volume                     874.9(4)
_computing_cell_refinement       CAD-4
_computing_data_collection       CAD-4
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'CAD-4 diffracometer'
_diffrn_measurement_method       'omega-two theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2668
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         0
_diffrn_standards_interval_time  '100 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    42.62
_exptl_absorpt_correction_T_max  1.12
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       0.000000322
_refine_ls_extinction_method     TEXSAN
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1008
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(sigma squared F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          1008
_reflns_number_total             1339
_reflns_observed_criterion       'I>2 sigma(I)'
_cod_data_source_file            ic970226b_4.cif
_cod_data_source_block           4-pip
_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 'w = 1/(sigma squared F)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/(sigma squared
F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        874.9(8)
_cod_database_code               4321802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, 1/2-z'
'-x, -y, -z'
'x, -y, 1/2+z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, 1/2-z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 1/2+z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CU1 0.0296(2) 0.0317(2) 0.0318(2) 0.0004(1) 0.0048(1) 0.0049(1)
N1C 0.029(1) 0.042(1) 0.022(1) 0.005(1) 0.003(1) -0.000(1)
N2C 0.037(1) 0.035(1) 0.030(1) -0.007(1) 0.008(1) 0.000(1)
N11 0.029(1) 0.043(1) 0.024(1) 0.007(1) 0.0040(8) 0.002(1)
C12 0.029(1) 0.030(1) 0.063(2) 0.002(1) 0.011(1) 0.012(1)
C13 0.028(1) 0.037(2) 0.055(2) 0.003(1) -0.004(1) -0.019(1)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
CU1 0.52764(3) 0.61928(3) 0.49204(4) 2.45(1)
N1C 0.5010(2) 0.5300(2) 0.6862(3) 2.46(9)
N2C 0.6991(3) 0.7199(3) 0.4959(3) 2.7(1)
N11 0.3427(2) 0.7168(2) 0.3927(2) 2.50(8)
C12 0.3347(3) 0.8475(3) 0.4482(4) 3.2(1)
C13 0.2042(3) 0.6530(3) 0.3943(4) 3.2(1)
H1 0.3524 0.7248 0.2880 3.0
H2 0.4250 0.8875 0.4495 3.8
H3 0.2640 0.8928 0.3823 3.8
H4 0.1322 0.6965 0.3280 3.9
H5 0.2108 0.5682 0.3602 3.9
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000 'International Tables Vol IV Table 2.2A'
C C 0.002 0.002 'International Tables Vol IV Tables 2.2A and 2.3.1'
N N 0.004 0.003 'International Tables Vol IV Tables 2.2A and 2.3.1'
Cu Cu 0.263 1.266 'International Tables Vol IV Tables 2.2A and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
CU1 CU1 N1C 56.21(7)
CU1 CU1 N1C 48.81(7)
CU1 CU1 N2C 135.36(9)
CU1 CU1 N11 109.78(7)
N1C CU1 N1C 105.01(8)
N1C CU1 N2C 116.8(1)
N1C CU1 N11 112.88(9)
N1C CU1 N2C 114.7(1)
N1C CU1 N11 92.36(9)
N2C CU1 N11 112.3(1)
CU1 N1C CU1 74.99(8)
CU1 N1C N1C 151.2(1)
CU1 N1C N1C 133.80(8)
CU1 C1N CU1 74.99(2)
CU1 C1N N1C 151.2(1)
CU1 C1N N1C 133.80(8)
CU1 N2C N2C 177.4(3)
CU1 N11 C12 113.5(2)
CU1 N11 C13 117.1(2)
CU1 N11 H1 105.14
C12 N11 C13 109.7(2)
C12 N11 H1 105.14
C13 N11 H1 105.14
N11 C12 C13 109.9(2)
N11 C12 H2 109.36
N11 C12 H3 109.36
C13 C12 H2 109.36
C13 C12 H3 109.36
H2 C12 H3 109.46
N11 C13 C12 110.4(2)
N11 C13 H4 109.23
N11 C13 H5 109.23
C12 C13 H4 109.23
C12 C13 H5 109.23
H4 C13 H5 109.46
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CU1 CU1 2.5810(8) 66603
CU1 N1C 2.011(3) 1
CU1 N1C 2.221(3) 66603
CU1 N2C 1.933(3) 1
CU1 N11 2.107(2) 1
N1C N1C 1.135(5) 65602
N2C N2C 1.145(5) 66607
N11 C12 1.471(4) 1
N11 C13 1.473(4) 1
N11 H1 0.950 1
C12 C13 1.495(5) 56607
C12 H2 0.950 1
C12 H3 0.950 1
C13 H4 0.950 1
C13 H5 0.950 1
