#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003705.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_2003705
loop_
_publ_author_name
'Vrábel, V.'
'Kellö, E.'
'Garaj, J.'
'Lokaj, J.'
_publ_section_title
;
 Tris[bis(ethylenediamine)copper(II)]
 Poly[hexakis(μ-cyano)hexakis(μ-selenocyanato)hexacopper(I)],
 [CuIIen₂]₃[CuI₆(CN)₆(SeCN)₆]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1107/S0108270194014976
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallization from the original solution'
_chemical_formula_sum            'C24 H48 Cu9 N24 Se6'
_chemical_formula_weight         1718.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.1(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.083(6)
_cell_length_b                   31.918(2)
_cell_length_c                   8.594(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      4
_cell_volume                     2487.9(19)
_diffrn_measurement_device       XP2₁
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2684
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 98
_diffrn_standards_number         '2 (004, 204)'
_exptl_absorpt_coefficient_mu    9.66
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type
'empirical, refined from \y scan (North, Phil'
_exptl_crystal_colour            brown--violet
_exptl_crystal_density_diffrn    2.29
_exptl_crystal_density_meas      2.32(4)
_exptl_crystal_density_method    'flotation (in bromoform-CCl~4~)'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.94
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2195
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(6 + |Fₒ| + 0.005|Fₒ|²)^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2195
_reflns_number_total             2562
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            na1103.cif
_cod_data_source_block           na1103a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(6 + |F~o~| +
0.005|F~o~|^2^)^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(6 + |F~o~| + 0.005|F~o~|^2^)^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2488.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003705
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-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 .5000 .0000 .5000 2.8(1)
Cu2 .0532(1) .1677(1) .0503(1) 2.9(1)
Cu3 .1345(1) .1314(1) .5984(1) 3.5(1)
Cu4 .6383(1) .1952(1) .5275(1) 4.5(1)
Cu5 .2142(1) .0334(1) 1.0392(1) 3.8(1)
Se1 .0270(1) .0120(1) 1.2509(1) 2.8(1)
Se2 .6635(1) .2465(1) .2859(1) 3.0(1)
Se3 .4287(1) .0599(1) 1.2184(1) 2.4(1)
N1 .1299(6) .0793(2) 1.4571(7) 3.0(2)
N2 .9744(7) .2279(2) .2101(8) 3.5(2)
N3 .6755(6) .0157(2) 1.0543(6) 2.6(2)
N4 .8323(7) .1728(2) .5446(7) 3.4(2)
N5 .1391(6) .1041(2) .8116(7) 3.0(2)
N6 .3244(6) .1615(2) .5614(7) 3.2(2)
N7 .6946(6) .0299(2) .5095(7) 2.6(2)
N8 .4219(6) .0467(2) .6373(6) 2.7(2)
N9 -.1304(6) .1666(2) -.0697(7) 3.3(2)
N10 -.0547(7) .1269(2) .1903(6) 2.8(2)
N11 .1654(7) .2057(2) -.1000(8) 3.9(2)
N12 .2450(7) .1614(2) .1587(9) 4.7(2)
C1 .0899(7) .0528(2) 1.3774(7) 1.8(2)
C2 .8567(7) .2359(2) .2399(8) 2.1(2)
C3 .5806(7) .0338(2) 1.1151(7) 1.8(2)
C4 .9505(6) .1591(2) .5625(7) 1.5(2)
C5 .1600(7) .0795(2) .9024(8) 2.4(2)
C6 .4408(7) .1762(2) .5466(8) 2.6(2)
C7 .6686(9) .0721(2) .5759(10) 4.2(2)
C8 .5479(10) .0688(2) .7001(9) 4.1(2)
C9 -.2241(8) .1304(3) -.0126(10) 3.9(2)
C10 -.2131(9) .1274(3) .1559(10) 4.3(2)
C11 .3035(12) .2174(4) -.0360(15) 7.4(4)
C12 .3614(10) .1843(4) .046(2) 10.5(6)
H1 .7304 .0325 .4068 ?
H2 .7652 .0148 .5750 ?
H3 .6352 .0908 .4941 ?
H4 .7587 .0825 .6249 ?
H5 .5189 .0965 .7296 ?
H6 .5884 .0542 .7902 ?
H7 .3589 .0652 .5760 ?
H8 .3679 .0349 .7198 ?
H9 -.1125 .1626 -.1778 ?
H10 -.1815 .1926 -.0570 ?
H11 -.1904 .1046 -.0561 ?
H12 -.3252 .1350 -.0465 ?
H13 -.2581 .1021 .1909 ?
H14 -.2580 .1511 .2030 ?
H15 -.0185 .0991 .1741 ?
H16 -.0349 .1348 .2972 ?
H17 .1081 .2305 -.1218 ?
H18 .1780 .1907 -.1952 ?
H19 .2936 .2409 .0322 ?
H20 .3667 .2248 -.1176 ?
H21 .4442 .1940 .1099 ?
H22 .3940 .1639 -.0269 ?
H23 .2464 .1749 .2587 ?
H24 .2691 .1323 .1722 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N7 Cu1 N8 . 87.8(2) yes
Cu3 N5 C5 . 158.2(6) yes
Cu3 N6 C6 . 174.2(5) yes
Cu4 N4 C4 . 176.8(6) yes
Cu5 C5 N5 . 172.0(6) yes
Cu5 Se1 C1 . 92.0(2) yes
Cu5 Se3 C3 . 97.1(2) yes
Se1 C1 N1 . 179.2(6) yes
Se2 C2 N2 . 177.9(6) yes
Se3 C3 N3 . 176.8(6) yes
Cu1 N7 C7 . 106.8(4) no
Cu1 N8 C8 . 106.4(5) no
Cu2 N9 C9 . 108.9(5) no
Cu2 N10 C10 . 111.8(5) no
Cu2 N11 C11 . 111.9(6) no
Cu2 N12 C12 . 105.1(7) no
Cu4 Se2 C2 . 100.2(2) no
N4 Cu4 C6 . 138.2(2) no
N9 Cu2 N10 . 82.8(3) no
N9 Cu2 N11 . 96.8(3) no
Se1 Cu5 C5 . 117.6(2) no
Se2 Cu4 N4 . 100.0(2) no
Se2 Cu4 C6 . 112.50(10) no
Se3 Cu5 C5 . 106.0(2) no
N6 Cu3 C4 1_655 120.3(3) no
N7 Cu1 N8 3 92.2(2) no
N9 Cu2 N12 . 172.0(3) no
N10 Cu2 N11 . 176.4(3) no
N10 Cu2 N12 . 95.6(3) no
N11 Cu2 N12 . 84.3(3) no
N5 Cu3 N6 . 111.8(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N7 . 2.006(6) yes
Cu1 N8 . 2.051(6) yes
Cu2 N9 . 1.913(6) yes
Cu2 N10 . 2.057(6) yes
Cu2 N11 . 2.079(7) yes
Cu2 N12 . 1.941(7) yes
Cu3 N5 . 2.027(6) yes
Cu3 N6 . 2.015(6) yes
Cu3 C4 1_455 1.901(6) yes
Cu4 N4 . 1.900(6) yes
Cu4 C6 . 1.909(6) yes
Cu4 Se2 . 2.664(3) yes
Cu5 Se3 . 2.561(2) yes
Cu5 C5 . 1.930(7) yes
Cu5 Se1 . 2.646(2) yes
Se1 C1 . 1.771(7) yes
C1 N1 . 1.136(9) yes
Cu2 N2 . 2.481(7) no
Cu3 N1 1_556 2.058(7) no
N4 C4 . 1.162(8) no
N5 C5 . 1.116(9) no
N6 C6 . 1.170(8) no
N7 C7 . 1.487(9) no
N8 C8 . 1.425(10) no
N9 C9 . 1.531(11) no
N10 C10 . 1.453(10) no
N11 C11 . 1.393(13) no
Cu5 N3 3 2.048(6) no
Se2 C2 . 1.851(7) no
C2 N2 . 1.167(9) no
Se3 C3 . 1.876(7) no
C3 N3 . 1.183(9) no
C7 C8 . 1.574(12) no
C9 C10 . 1.450(12) no
C11 C12 . 1.359(19) no
N12 C12 . 1.644(16) no
