#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001998.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_2001998
loop_
_publ_author_name
'Olmstead, M. M.'
'Speier, G.'
'Szabó, L.'
_publ_section_title
;
 Structure of [Cu(CN)(py)₂]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              370
_journal_page_last               372
_journal_paper_doi               10.1107/S0108270192009326
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H10 Cu N3'
_chemical_formula_weight         247.8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 119.440(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.082(2)
_cell_length_b                   31.835(7)
_cell_length_c                   9.000(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    130
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     2266.1(9)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5533
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.90
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.65
_refine_ls_goodness_of_fit_obs   1.60
_refine_ls_number_parameters     269
_refine_ls_number_reflns         2695
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F)+0.0003F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2695
_reflns_number_total             2782
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            al1021.cif
_cod_data_source_block           al1021_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0003F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0003F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2266.0(10)
_cod_original_formula_sum        'C11 H10 Cu1 N3'
_cod_database_code               2001998
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .7565 .219500(10) .3526 .0290(10)
N(1) .9299(5) .24640(10) .5604(5) .0300(10)
N(2) .9070(5) .20650(10) .2267(5) .0310(10)
N(3) .7614(5) .15700(10) .4278(5) .0310(10)
C(1) .5474(5) .23950(10) .1772(6) .025(2)
C(2) .8341(8) .1914(2) .0734(8) .051(2)
C(3) .9107(9) .1879(3) -.0269(9) .064(3)
C(4) 1.0731(8) .2035(2) .0398(8) .050(3)
C(5) 1.1515(8) .2196(2) .1998(9) .053(3)
C(6) 1.0640(7) .2206(2) .2891(7) .046(2)
C(7) .6448(8) .1294(2) .3243(7) .047(2)
C(8) .6628(10) .0859(2) .3551(9) .059(4)
C(9) .8001(10) .0718(2) .4955(12) .065(4)
C(10) .9212(9) .0993(2) .6039(12) .070(4)
C(11) .8942(7) .1419(2) .5657(8) .044(2)
Cu(2) .07690(10) .46710(10) .29600(10) .0350(10)
N(4) .0383(5) .48960(10) .4762(5) .035(2)
N(5) -.0169(5) .40580(10) .2586(5) .0320(10)
N(6) .3432(5) .45220(10) .4527(6) .038(2)
C(12) .0442(6) .49410(10) .0947(6) .029(2)
C(13) .0020(8) .3794(2) .1542(8) .047(3)
C(14) -.0498(10) .3378(2) .1361(11) .068(4)
C(15) -.1295(9) .3233(2) .2252(10) .067(3)
C(16) -.1457(8) .3498(2) .3292(8) .060(3)
C(17) -.0896(6) .3912(2) .3473(7) .042(2)
C(18) .3939(9) .4276(2) .5911(8) .061(3)
C(19) .5581(12) .4247(3) .7181(11) .061(3)
C(20) .6799(10) .4478(3) .7002(16) .118(6)
C(21) .6306(10) .4724(3) .5503(17) .100(6)
C(22) .4651(9) .4732(2) .4455(11) .062(3)
H(2) .7240 .1793 .0305 .062
H(3) .8512 .1776 -.1419 .074
H(4) 1.1316 .2017 -.0242 .065
H(5) 1.2640 .2306 .2477 .058
H(6) 1.1205 .2319 .4024 .058
H(7) .5454 .1403 .2273 .055
H(8) .5790 .0668 .2765 .062
H(9) .8134 .0421 .5163 .074
H(10) 1.0169 .0893 .7065 .076
H(11) .9777 .1617 .6397 .049
H(13) .0553 .3902 .0929 .057
H(14) -.0387 .3198 .0568 .079
H(15) -.1654 .2947 .2163 .072
H(16) -.1965 .3399 .3941 .057
H(17) -.1043 .4093 .4240 .046
H(18) .3099 .4112 .5996 .076
H(19) .5915 .4074 .8168 .089
H(20) .7962 .4470 .7878 .107
H(21) .7170 .4870 .5393 .100
H(22) .4341 .4904 .3468 .066
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
N(1) Cu(1) N(2) 99.4(2) yes
N(2) Cu(1) N(3) 93.9(2) yes
N(2) Cu(1) C(1) 104.9(2) yes
Cu(1) N(1) C(1) 171.1(5) yes
Cu(1) N(2) C(6) 121.9(4) no
Cu(1) N(3) C(7) 120.9(3) no
C(7) N(3) C(11) 117.3(4) no
N(2) C(2) C(3) 124.5(6) no
C(3) C(4) C(5) 119.3(8) no
N(2) C(6) C(5) 123.5(5) no
C(7) C(8) C(9) 118.6(5) no
C(9) C(10) C(11) 117.7(6) no
N(4) Cu(2) N(5) 104.5(2) yes
N(5) Cu(2) N(6) 97.80(10) yes
N(5) Cu(2) C(12) 114.2(2) yes
Cu(2) N(4) C(12) 167.8(4) yes
Cu(2) N(5) C(17) 120.5(3) no
Cu(2) N(6) C(18) 119.6(5) no
C(18) N(6) C(22) 115.2(5) no
N(5) C(13) C(14) 122.0(8) no
C(14) C(15) C(16) 117.9(6) no
N(5) C(17) C(16) 121.1(6) no
C(18) C(19) C(20) 117.9(9) no
C(20) C(21) C(22) 113.7(10) no
N(1) Cu(1) N(3) 103.10(10) yes
N(1) Cu(1) C(1) 131.3(2) yes
N(3) Cu(1) C(1) 116.3(2) yes
Cu(1) N(2) C(2) 119.8(4) no
C(2) N(2) C(6) 117.1(6) no
Cu(1) N(3) C(11) 120.8(3) no
Cu(1) C(1) N(1) 171.7(5) yes
C(2) C(3) C(4) 117.2(6) no
C(4) C(5) C(6) 118.3(6) no
N(3) C(7) C(8) 122.2(5) no
C(8) C(9) C(10) 120.4(5) no
N(3) C(11) C(10) 123.7(5) no
N(4) Cu(2) N(6) 97.9(2) yes
N(4) Cu(2) C(12) 128.3(2) yes
N(6) Cu(2) C(12) 108.8(2) yes
Cu(2) N(5) C(13) 121.3(4) no
C(13) N(5) C(17) 118.1(5) no
Cu(2) N(6) C(22) 123.4(4) no
Cu(2) C(12) N(4) 174.4(4) yes
C(13) C(14) C(15) 119.2(8) no
C(15) C(16) C(17) 121.7(8) no
N(6) C(18) C(19) 123.3(8) no
C(19) C(20) C(21) 119.8(7) no
N(6) C(22) C(21) 129.7(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) N(1) 1.953(3) yes
Cu(1) N(3) 2.096(4) yes
N(1) C(1) 1.159(5) yes
N(2) C(6) 1.327(7) no
N(3) C(11) 1.325(6) no
C(2) C(3) 1.389(13) no
C(4) C(5) 1.355(9) no
C(7) C(8) 1.407(7) no
C(9) C(10) 1.370(9) no
Cu(2) N(4) 1.956(5) yes
Cu(2) N(6) 2.170(4) yes
N(4) C(12) 1.162(7) yes
N(5) C(17) 1.346(9) no
N(6) C(22) 1.323(10) no
C(13) C(14) 1.389(8) no
C(15) C(16) 1.320(12) no
C(18) C(19) 1.365(10) no
C(20) C(21) 1.429(18) no
Cu(1) N(2) 2.201(5) yes
Cu(1) C(1) 1.886(4) yes
N(2) C(2) 1.294(7) no
N(3) C(7) 1.337(6) no
C(1) N(1) 1.159(5) no
C(3) C(4) 1.382(10) no
C(5) C(6) 1.381(12) no
C(8) C(9) 1.343(9) no
C(10) C(11) 1.388(7) no
Cu(2) N(5) 2.090(4) yes
Cu(2) C(12) 1.893(5) yes
N(5) C(13) 1.334(8) no
N(6) C(18) 1.347(9) no
C(12) N(4) 1.162(7) no
C(14) C(15) 1.395(15) no
C(16) C(17) 1.392(8) no
C(19) C(20) 1.401(17) no
C(21) C(22) 1.326(10) no
