#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501532.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_4501532
loop_
_publ_author_name
'Xia, Jun'
'Zhang, Zhen-jie'
'Shi, Wei'
'Wei, Jun-fu'
'Cheng, Peng'
_publ_section_title
;
 Copper(I) Cyanide Coordination Polymers Constructed from
 Bis(Pyrazole-1-yl)alkane Ligands: Observation of the Odd−Even
 Dependence in the Structures
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2323
_journal_paper_doi               10.1021/cg100069g
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C11 H12 Cu2 N6'
_chemical_formula_weight         355.35
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.502(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.675(3)
_cell_length_b                   7.0096(14)
_cell_length_c                   14.084(3)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.48
_cell_volume                     1287.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5667
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    3.297
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.761457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+1.4106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1690
_reflns_number_total             2276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100069g_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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 
;
_cod_original_cell_volume        1287.6(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4501532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.96895(4) 0.34671(8) 0.45583(4) 0.03146(19) Uani 1 1 d .
Cu2 Cu 0.68535(4) 0.52861(9) 0.58253(4) 0.0376(2) Uani 1 1 d .
N1 N 0.8082(3) 0.5255(6) 0.5427(3) 0.0350(9) Uani 1 1 d .
N2 N 0.9927(3) 0.0797(6) 0.4906(3) 0.0298(9) Uani 0.50 1 d P
C11 C 0.9927(3) 0.0797(6) 0.4906(3) 0.0298(9) Uani 0.50 1 d P
N3 N 0.5436(3) 0.5098(7) 0.5173(3) 0.0431(12) Uani 0.50 1 d P
C12 C 0.5436(3) 0.5098(7) 0.5173(3) 0.0431(12) Uani 0.50 1 d P
N4 N 0.7358(3) 0.5442(5) 0.7340(3) 0.0275(8) Uani 1 1 d .
N5 N 0.6822(3) 0.5787(5) 0.7990(3) 0.0296(8) Uani 1 1 d .
N6 N 0.3713(3) 0.1972(5) 0.7243(2) 0.0280(8) Uani 1 1 d .
N7 N 0.3929(3) 0.0858(5) 0.8068(2) 0.0264(8) Uani 1 1 d .
C1 C 0.8827(3) 0.5070(6) 0.5242(3) 0.0280(10) Uani 1 1 d .
C2 C 0.8326(3) 0.5204(6) 0.7909(3) 0.0329(11) Uani 1 1 d .
H2 H 0.8874 0.4949 0.7666 0.040 Uiso 1 1 calc R
C3 C 0.8406(4) 0.5387(8) 0.8911(4) 0.0491(14) Uani 1 1 d .
H3 H 0.8996 0.5284 0.9451 0.059 Uiso 1 1 calc R
C4 C 0.7433(4) 0.5749(8) 0.8934(4) 0.0445(13) Uani 1 1 d .
H4 H 0.7230 0.5936 0.9501 0.053 Uiso 1 1 calc R
C5 C 0.5709(3) 0.5902(7) 0.7656(3) 0.0323(11) Uani 1 1 d .
H5A H 0.5485 0.6590 0.7030 0.039 Uiso 1 1 calc R
H5B H 0.5474 0.6596 0.8142 0.039 Uiso 1 1 calc R
C6 C 0.5249(3) 0.3923(6) 0.7520(3) 0.0283(10) Uani 1 1 d .
H6A H 0.5557 0.3185 0.8118 0.034 Uiso 1 1 calc R
H6B H 0.5416 0.3300 0.6974 0.034 Uiso 1 1 calc R
C7 C 0.4091(3) 0.3925(6) 0.7309(3) 0.0297(10) Uani 1 1 d .
H7A H 0.3913 0.4593 0.7837 0.036 Uiso 1 1 calc R
H7B H 0.3772 0.4586 0.6688 0.036 Uiso 1 1 calc R
C8 C 0.3210(4) 0.0986(7) 0.6433(3) 0.0420(12) Uani 1 1 d .
H8 H 0.2981 0.1459 0.5786 0.050 Uiso 1 1 calc R
C9 C 0.3092(4) -0.0832(8) 0.6717(3) 0.0440(13) Uani 1 1 d .
H9 H 0.2775 -0.1844 0.6314 0.053 Uiso 1 1 calc R
C10 C 0.3547(3) -0.0841(7) 0.7742(3) 0.0330(11) Uani 1 1 d .
H10 H 0.3581 -0.1902 0.8146 0.040 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Cu1 C1 118.91(17) . .
N2 Cu1 N7 117.75(15) . 4_665
C1 Cu1 N7 99.40(15) . 4_665
N2 Cu1 C1 109.75(17) . 3_766
C1 Cu1 C1 108.61(13) . 3_766
N7 Cu1 C1 100.50(14) 4_665 3_766
N2 Cu1 Cu1 134.32(12) . 3_766
C1 Cu1 Cu1 57.08(12) . 3_766
N7 Cu1 Cu1 107.24(10) 4_665 3_766
C1 Cu1 Cu1 51.53(11) 3_766 3_766
N3 Cu2 N1 135.89(17) . .
N3 Cu2 N4 119.26(16) . .
N1 Cu2 N4 104.77(14) . .
C1 N1 Cu2 173.2(4) . .
C11 N2 N2 0.00(9) 3_756 3_756
C11 N2 Cu1 178.6(5) 3_756 .
N2 N2 Cu1 178.6(5) 3_756 .
C12 N3 N3 0.0(5) 3_666 3_666
C12 N3 Cu2 175.3(6) 3_666 .
N3 N3 Cu2 175.3(6) 3_666 .
C2 N4 N5 104.9(3) . .
C2 N4 Cu2 125.7(3) . .
N5 N4 Cu2 129.4(3) . .
C4 N5 N4 111.3(4) . .
C4 N5 C5 127.0(4) . .
N4 N5 C5 121.2(3) . .
C8 N6 N7 110.9(4) . .
C8 N6 C7 128.6(4) . .
N7 N6 C7 120.3(3) . .
C10 N7 N6 105.0(3) . .
C10 N7 Cu1 125.0(3) . 4_566
N6 N7 Cu1 129.9(3) . 4_566
N1 C1 Cu1 148.2(4) . .
N1 C1 Cu1 140.4(4) . 3_766
Cu1 C1 Cu1 71.39(13) . 3_766
N4 C2 C3 111.0(4) . .
N4 C2 H2 124.5 . .
C3 C2 H2 124.5 . .
C4 C3 C2 105.2(4) . .
C4 C3 H3 127.4 . .
C2 C3 H3 127.4 . .
N5 C4 C3 107.5(4) . .
N5 C4 H4 126.3 . .
C3 C4 H4 126.3 . .
N5 C5 C6 110.2(4) . .
N5 C5 H5A 109.6 . .
C6 C5 H5A 109.6 . .
N5 C5 H5B 109.6 . .
C6 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
C5 C6 C7 113.2(4) . .
C5 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
C5 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
N6 C7 C6 109.9(3) . .
N6 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
N6 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
N6 C8 C9 108.1(4) . .
N6 C8 H8 126.0 . .
C9 C8 H8 126.0 . .
C8 C9 C10 104.7(4) . .
C8 C9 H9 127.6 . .
C10 C9 H9 127.6 . .
N7 C10 C9 111.2(4) . .
N7 C10 H10 124.4 . .
C9 C10 H10 124.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.937(4) .
Cu1 C1 2.065(4) .
Cu1 N7 2.098(3) 4_665
Cu1 C1 2.215(4) 3_766
Cu1 Cu1 2.5004(12) 3_766
Cu2 N3 1.884(4) .
Cu2 N1 1.925(4) .
Cu2 N4 2.038(4) .
N1 C1 1.132(5) .
N2 C11 1.152(8) 3_756
N2 N2 1.152(8) 3_756
N3 C12 1.152(8) 3_666
N3 N3 1.152(8) 3_666
N4 C2 1.335(5) .
N4 N5 1.355(5) .
N5 C4 1.341(6) .
N5 C5 1.454(5) .
N6 C8 1.335(6) .
N6 N7 1.357(5) .
N6 C7 1.456(5) .
N7 C10 1.326(6) .
N7 Cu1 2.098(3) 4_566
C1 Cu1 2.215(4) 3_766
C2 C3 1.389(7) .
C2 H2 0.9300 .
C3 C4 1.365(7) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.512(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.521(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.360(7) .
C8 H8 0.9300 .
C9 C10 1.390(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Cu2 N1 C1 -113(3) . .
N4 Cu2 N1 C1 64(3) . .
C1 Cu1 N2 C11 161(23) . 3_756
N7 Cu1 N2 C11 41(23) 4_665 3_756
C1 Cu1 N2 C11 -73(23) 3_766 3_756
Cu1 Cu1 N2 C11 -128(23) 3_766 3_756
C1 Cu1 N2 N2 161(23) . 3_756
N7 Cu1 N2 N2 41(23) 4_665 3_756
C1 Cu1 N2 N2 -73(23) 3_766 3_756
Cu1 Cu1 N2 N2 -128(23) 3_766 3_756
N1 Cu2 N3 C12 137(8) . 3_666
N4 Cu2 N3 C12 -39(8) . 3_666
N1 Cu2 N3 N3 137(8) . 3_666
N4 Cu2 N3 N3 -39(8) . 3_666
N3 Cu2 N4 C2 166.0(4) . .
N1 Cu2 N4 C2 -11.2(4) . .
N3 Cu2 N4 N5 -13.7(4) . .
N1 Cu2 N4 N5 169.1(3) . .
C2 N4 N5 C4 -0.5(5) . .
Cu2 N4 N5 C4 179.2(3) . .
C2 N4 N5 C5 -172.8(4) . .
Cu2 N4 N5 C5 7.0(6) . .
C8 N6 N7 C10 0.2(5) . .
C7 N6 N7 C10 -175.3(4) . .
C8 N6 N7 Cu1 -179.8(3) . 4_566
C7 N6 N7 Cu1 4.7(5) . 4_566
Cu2 N1 C1 Cu1 61(3) . .
Cu2 N1 C1 Cu1 -121(3) . 3_766
N2 Cu1 C1 N1 -55.1(7) . .
N7 Cu1 C1 N1 74.0(7) 4_665 .
C1 Cu1 C1 N1 178.5(7) 3_766 .
Cu1 Cu1 C1 N1 178.5(7) 3_766 .
N2 Cu1 C1 Cu1 126.39(16) . 3_766
N7 Cu1 C1 Cu1 -104.52(12) 4_665 3_766
C1 Cu1 C1 Cu1 -0.002(1) 3_766 3_766
N5 N4 C2 C3 0.3(5) . .
Cu2 N4 C2 C3 -179.5(3) . .
N4 C2 C3 C4 0.1(6) . .
N4 N5 C4 C3 0.6(6) . .
C5 N5 C4 C3 172.3(5) . .
C2 C3 C4 N5 -0.4(6) . .
C4 N5 C5 C6 -90.8(5) . .
N4 N5 C5 C6 80.1(5) . .
N5 C5 C6 C7 172.1(4) . .
C8 N6 C7 C6 -105.3(5) . .
N7 N6 C7 C6 69.4(5) . .
C5 C6 C7 N6 -176.9(3) . .
N7 N6 C8 C9 -0.5(5) . .
C7 N6 C8 C9 174.6(4) . .
N6 C8 C9 C10 0.5(6) . .
N6 N7 C10 C9 0.1(5) . .
Cu1 N7 C10 C9 -179.9(3) 4_566 .
C8 C9 C10 N7 -0.4(6) . .
