#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004348.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_2004348
loop_
_publ_author_name
'Sheu, S.-C.'
'Lee, G.-H.'
'Ho, T.-I.'
'Lin, Y.-C.'
'Peng, S.-M.'
_publ_section_title
;
 A Polymeric CuI Complex of
 Bis(1-pyrazolylmethyl)(2-pyridylmethyl)amine (BPPA),
 [Cu₂(μ-BPPA)(μ-I)₂]ₙ
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              56
_journal_page_last               59
_journal_paper_doi               10.1107/S0108270195009565
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H16 Cu2 I2 N6'
_chemical_formula_weight         649.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 103.63(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2240(10)
_cell_length_b                   14.700(2)
_cell_length_c                   13.069(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      19.48
_cell_volume                     1908.9(6)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'NRCC-SDP-VAX (Gabe, Page, White & Lee, 1987)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'NRCC-SDP VAX'
_computing_structure_refinement  NRCC-SDP-VAX
_computing_structure_solution    NRCC-SDP-VAX
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  'only unique data collected'
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2643
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.477
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type
'empirical, \y scan (CAD-4 Software; Enraf-Nonius, 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_meas      2.26
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.570
_refine_ls_extinction_coef       1.28E-4(8)
_refine_ls_extinction_method
'NRCC-SDP-VAX (Gabe, Page, White & Lee, 1988)'
_refine_ls_goodness_of_fit_obs   2.89
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2104
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.0014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          2104
_reflns_number_total             2482
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as1186.cif
_cod_data_source_block           as1186a
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004348
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2-y,1/2+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 .10232(10) .55199(6) .24099(7) 3.89(5)
Cu2 .28858(10) .67322(6) .29875(8) 4.56(3)
I1 .26271(5) .56395(4) .12420(4) 4.03(3)
I2 .15593(6) .60958(4) .43588(4) 4.47(3)
N1 .0343(6) .4006(4) .2458(4) 3.0(3)
N2 .1922(7) .7897(4) .2388(5) 4.4(4)
N3 .2366(7) .8499(4) .1763(5) 4.0(3)
N4 .4902(6) .6928(4) .3423(4) 3.6(3)
N5 .5576(7) .7719(4) .3708(4) 3.4(3)
N6 -.0975(6) .5603(4) .1770(4) 3.5(3)
C1 .0616(9) .8081(6) .2245(7) 4.9(5)
C2 .0226(9) .8761(6) .1505(7) 5.1(5)
C3 .1374(10) .9024(6) .1234(6) 4.5(5)
C4 .1246(9) .3483(5) .3312(6) 4.0(4)
C5 .5854(10) .6313(5) .3516(6) 4.4(4)
C6 .7129(8) .6695(6) .3832(6) 4.0(4)
C7 .6911(8) .7588(5) .3950(5) 3.5(4)
C8 .0157(7) .3594(5) .1419(5) 3.1(4)
C9 -.0947(8) .4220(5) .2735(5) 3.9(4)
C10 -0.1719(8) .4935(5) .2013(5) 3.4(4)
C11 -0.3099(9) .4918(6) .1653(6) 4.7(5)
C12 -0.3745(9) .5621(8) .1022(8) 6.0(6)
C13 -0.2977(11) .6300(7) .0747(7) 5.7(5)
C14 -0.1599(9) .6277(5) .1144(6) 4.5(5)
H1 .000 .776 .262 5.6
H2 -0.068 .901 .122 5.6
H3 .146 .952 .074 4.8
H4a .093 .285 .329 4.7
H4b .116 .372 .399 4.7
H5 .568 .565 .339 5.1
H6 .802 .637 .395 4.8
H7 .761 .806 .417 4.2
H8a -0.030 .403 .089 3.9
H8b .104 .350 .127 3.9
H9a -0.149 .367 .271 4.6
H9b -0.078 .443 .346 4.6
H11 -0.363 .440 .182 5.7
H12 -0.474 .563 .077 6.5
H13 -0.341 .680 .029 6.2
H14 -0.107 .678 .095 5.1
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
Cu1 I1 Cu2 . 58.85(3) yes
I1 Cu1 I2 . 123.74(4) yes
I1 Cu1 N6 . 119.23(17) yes
I2 Cu1 N6 . 110.05(16) yes
I1 Cu2 I2 . 112.88(4) yes
I1 Cu2 N4 . 102.06(17) yes
I2 Cu2 N4 . 120.49(17) yes
Cu1 N1 C4 . 112.1(4) yes
Cu1 N1 C9 . 95.3(4) yes
C4 N1 C9 . 111.0(5) yes
Cu2 N2 N3 . 125.5(5) yes
Cu2 N4 N5 . 128.0(5) yes
Cu1 N6 C10 . 115.9(5) yes
Cu1 I2 Cu2 . 58.73(3) yes
I1 Cu1 N1 . 109.03(14) yes
I2 Cu1 N1 . 106.11(13) yes
N1 Cu1 N6 . 77.9(2) yes
I1 Cu2 N2 . 103.20(18) yes
I2 Cu2 N2 . 106.1(2) yes
N2 Cu2 N4 . 110.9(3) yes
Cu1 N1 C8 . 110.2(4) yes
C4 N1 C8 . 114.0(5) yes
C8 N1 C9 . 112.8(5) yes
Cu2 N2 C1 . 127.0(6) yes
Cu2 N4 C5 . 127.7(5) yes
Cu1 N6 C14 . 125.8(5) yes
Cu2 Cu1 I1 . 65.51(4) no
Cu2 Cu1 I2 . 61.46(3) no
Cu2 Cu1 N1 . 148.36(14) no
Cu2 Cu1 N6 . 132.98(19) no
Cu1 Cu2 I1 . 55.64(3) no
Cu1 Cu2 I2 . 59.81(3) no
Cu1 Cu2 N2 . 102.17(19) no
Cu1 Cu2 N4 . 144.13(18) no
N3 N2 C1 . 104.5(7) no
N2 N3 C3 . 111.7(7) no
N2 N3 C4 2 120.3(6) no
C3 N3 C4 2 127.9(7) no
N5 N4 C5 . 104.3(6) no
N4 N5 C7 . 111.4(6) no
N4 N5 C8 2 120.2(6) no
C7 N5 C8 2 127.8(6) no
C10 N6 C14 . 118.3(6) no
N2 C1 C2 . 111.1(8) no
C1 C2 C3 . 105.3(8) no
N3 C3 C2 . 107.3(7) no
N1 C4 N3 2_545 112.8(6) no
N4 C5 C6 . 111.9(7) no
C5 C6 C7 . 105.0(7) no
N5 C7 C6 . 107.5(7) no
N1 C8 N5 2_545 114.7(5) no
N1 C9 C10 . 111.2(6) no
N6 C10 C9 . 114.9(7) no
N6 C10 C11 . 122.0(7) no
C9 C10 C11 . 123.0(7) no
C10 C11 C12 . 119.7(8) no
C11 C12 C13 . 118.5(8) no
C12 C13 C14 . 118.7(8) no
N6 C14 C13 . 122.8(8) 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 Cu2 . 2.5870(10) yes
Cu1 I1 . 2.4960(10) yes
Cu1 N1 . 2.337(6) yes
Cu2 I1 . 2.7510(10) yes
Cu2 N2 . 2.038(6) yes
I1 I2 . 4.5090(10) yes
Cu1 I2 . 2.6170(10) yes
Cu1 N6 . 2.020(6) yes
Cu2 I2 . 2.6590(10) yes
Cu2 N4 . 2.026(6) yes
N1 C4 . 1.484(9) no
N1 C8 . 1.458(8) no
N1 C9 . 1.481(10) no
N2 N3 . 1.352(10) no
N2 C1 . 1.332(12) no
N3 N3 . 1.332(11) no
N3 C4 2 1.446(11) no
N4 N5 . 1.358(9) no
N4 C5 . 1.313(11) no
N5 C7 . 1.341(10) no
N5 C8 2 1.477(9) no
N6 C10 . 1.327(10) no
N6 C14 . 1.345(11) no
C1 C2 . 1.382(14) no
C2 C3 . 1.360(14) no
C4 N3 2_545 1.446(11) no
C5 C6 . 1.389(12) no
C6 C7 . 1.347(12) no
C8 N5 2_545 1.477(9) no
C9 C10 . 1.505(11) no
C10 C11 . 1.378(12) no
C11 C12 . 1.388(15) no
C12 C13 . 1.370(17) no
C13 C14 . 1.383(14) no
