#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009775.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_7009775
loop_
_publ_author_name
'Batten, Stuart R.'
'Harris, Alexander R.'
'Jensen, Paul'
'Murray, Keith S.'
'Ziebell, Angela'
_publ_contact_author
;
    Dr. Stuart Batten
    Department of Chemistry
    P.O. Box 23
    Monash University
    Clayton, Vic. 3800
    AUSTRALIA
;
_publ_section_title
;
 Copper(I) dicyanamide coordination polymers: ladders, sheets, layers,
 diamond-like networks and unusual interpenetration †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3829
_journal_paper_doi               10.1039/b003527k
_journal_year                    2000
_chemical_formula_sum            'C42 H30 Cu4 N20'
_chemical_formula_weight         1069.02
_chemical_name_systematic
;
 Tetra(copper(I)) tetrakis(dicyanamide) tris(4,4'-bipyridine) bis(acetonitrile)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.995(2)
_cell_angle_beta                 93.178(2)
_cell_angle_gamma                101.633(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2104(3)
_cell_length_b                   10.0447(3)
_cell_length_c                   13.9494(4)
_cell_measurement_temperature    123(2)
_cell_volume                     1108.43(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_method       'ω 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10456
_diffrn_reflns_theta_full        31.98
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0378
_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)+(0.0440P)²+0.4770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                5082
_reflns_number_total             6753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003527k.txt
_cod_data_source_block           Cudcabipylayer
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -1.17525(3) -0.80825(3) -0.600605(19) 0.02252(8) Uani 1 1 d . . .
Cu2 Cu -0.59356(3) -0.26825(3) 0.135967(19) 0.02330(8) Uani 1 1 d . . .
N13 N -0.7078(2) -0.9280(2) -0.65870(14) 0.0297(4) Uani 1 1 d . . .
C11 C -0.8467(3) -0.8842(2) -0.65963(15) 0.0210(4) Uani 1 1 d . . .
N11 N -0.9634(2) -0.83642(19) -0.65386(14) 0.0272(4) Uani 1 1 d . . .
C12 C -0.6898(3) -1.0321(2) -0.72300(16) 0.0233(4) Uani 1 1 d . . .
N12 N -0.6615(2) -1.1234(2) -0.77519(15) 0.0297(4) Uani 1 1 d . . .
N23 N -1.5616(3) -0.6367(2) -0.7369(2) 0.0473(6) Uani 1 1 d . . .
C21 C -1.4324(3) -0.6708(2) -0.69487(17) 0.0272(5) Uani 1 1 d . . .
N21 N -1.3283(2) -0.7113(2) -0.65815(14) 0.0281(4) Uani 1 1 d . . .
C22 C -1.5432(3) -0.5203(2) -0.77021(16) 0.0267(4) Uani 1 1 d . . .
N22 N -1.5452(3) -0.4231(2) -0.80355(14) 0.0289(4) Uani 1 1 d . . .
N31 N -1.0959(2) -0.70805(18) -0.45898(13) 0.0221(4) Uani 1 1 d . . .
C30 C -1.1261(3) -0.5844(2) -0.42211(16) 0.0222(4) Uani 1 1 d . . .
H30A H -1.1905 -0.5424 -0.4622 0.027 Uiso 1 1 calc R . .
C31 C -1.0686(3) -0.5151(2) -0.32924(15) 0.0216(4) Uani 1 1 d . . .
H31A H -1.0941 -0.4281 -0.3064 0.026 Uiso 1 1 calc R . .
C32 C -0.9726(2) -0.5743(2) -0.26913(15) 0.0195(4) Uani 1 1 d . . .
C33 C -0.9406(3) -0.7028(2) -0.30717(16) 0.0250(4) Uani 1 1 d . . .
H33A H -0.8754 -0.7468 -0.2691 0.030 Uiso 1 1 calc R . .
C34 C -1.0048(3) -0.7651(2) -0.40067(16) 0.0243(4) Uani 1 1 d . . .
H34A H -0.9834 -0.8531 -0.4250 0.029 Uiso 1 1 calc R . .
C35 C -0.7873(3) -0.2963(2) -0.05566(16) 0.0229(4) Uani 1 1 d . . .
H35A H -0.7617 -0.1983 -0.0413 0.027 Uiso 1 1 calc R . .
C36 C -0.8642(3) -0.3590(2) -0.14682(15) 0.0214(4) Uani 1 1 d . . .
H36A H -0.8911 -0.3048 -0.1930 0.026 Uiso 1 1 calc R . .
C37 C -0.9020(2) -0.5028(2) -0.17018(15) 0.0192(4) Uani 1 1 d . . .
C38 C -0.8651(3) -0.5752(2) -0.09691(15) 0.0228(4) Uani 1 1 d . . .
H38A H -0.8930 -0.6732 -0.1083 0.027 Uiso 1 1 calc R . .
C39 C -0.7883(3) -0.5042(2) -0.00823(16) 0.0237(4) Uani 1 1 d . . .
H39A H -0.7634 -0.5558 0.0401 0.028 Uiso 1 1 calc R . .
N32 N -0.7466(2) -0.36556(17) 0.01380(13) 0.0213(3) Uani 1 1 d . . .
N41 N -0.3839(2) -0.16348(18) 0.07990(13) 0.0228(4) Uani 1 1 d . . .
C40 C -0.3492(3) -0.1876(2) -0.01304(16) 0.0263(4) Uani 1 1 d . . .
H40A H -0.4305 -0.2509 -0.0582 0.032 Uiso 1 1 calc R . .
C41 C -0.2039(3) -0.1270(2) -0.04754(16) 0.0258(4) Uani 1 1 d . . .
H41A H -0.1879 -0.1479 -0.1147 0.031 Uiso 1 1 calc R . .
C42 C -0.0794(3) -0.0343(2) 0.01641(15) 0.0199(4) Uani 1 1 d . . .
C43 C -0.1153(3) -0.0092(2) 0.11359(15) 0.0230(4) Uani 1 1 d . . .
H43A H -0.0353 0.0521 0.1606 0.028 Uiso 1 1 calc R . .
C44 C -0.2657(3) -0.0725(2) 0.14181(16) 0.0248(4) Uani 1 1 d . . .
H44A H -0.2873 -0.0512 0.2081 0.030 Uiso 1 1 calc R . .
N51 N -1.2995(2) -0.99776(19) -0.58594(14) 0.0276(4) Uani 1 1 d . . .
C52 C -1.3711(3) -1.1025(2) -0.57422(15) 0.0241(4) Uani 1 1 d . . .
C53 C -1.4630(3) -1.2363(2) -0.56009(18) 0.0341(5) Uani 1 1 d . . .
H53A H -1.5256 -1.2249 -0.5026 0.051 Uiso 1 1 calc R . .
H53B H -1.3847 -1.2959 -0.5504 0.051 Uiso 1 1 calc R . .
H53C H -1.5409 -1.2785 -0.6177 0.051 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
_geom_angle_publ_flag
N21 Cu1 N11 124.24(8) . . ?
N21 Cu1 N51 109.61(8) . . ?
N11 Cu1 N51 105.25(8) . . ?
N21 Cu1 N31 108.82(8) . . ?
N11 Cu1 N31 102.55(7) . . ?
N51 Cu1 N31 104.65(7) . . ?
N12 Cu2 N22 114.88(8) 1_566 1_656 ?
N12 Cu2 N32 119.47(8) 1_566 . ?
N22 Cu2 N32 103.17(7) 1_656 . ?
N12 Cu2 N41 103.54(8) 1_566 . ?
N22 Cu2 N41 112.04(8) 1_656 . ?
N32 Cu2 N41 103.32(7) . . ?
C11 N13 C12 120.66(18) . . ?
N11 C11 N13 174.1(2) . . ?
C11 N11 Cu1 154.69(19) . . ?
N12 C12 N13 174.2(2) . . ?
C12 N12 Cu2 174.8(2) . 1_544 ?
C22 N23 C21 120.1(2) . . ?
N21 C21 N23 174.2(3) . . ?
C21 N21 Cu1 171.04(19) . . ?
N22 C22 N23 172.4(3) . . ?
C22 N22 Cu2 169.5(2) . 1_454 ?
C34 N31 C30 116.93(17) . . ?
C34 N31 Cu1 119.65(14) . . ?
C30 N31 Cu1 123.38(14) . . ?
N31 C30 C31 123.63(19) . . ?
C30 C31 C32 119.25(18) . . ?
C31 C32 C33 117.35(18) . . ?
C31 C32 C37 121.83(17) . . ?
C33 C32 C37 120.79(18) . . ?
C34 C33 C32 119.36(19) . . ?
N31 C34 C33 123.48(19) . . ?
N32 C35 C36 123.92(18) . . ?
C35 C36 C37 119.27(19) . . ?
C36 C37 C38 116.93(18) . . ?
C36 C37 C32 121.20(18) . . ?
C38 C37 C32 121.84(18) . . ?
C39 C38 C37 119.77(19) . . ?
N32 C39 C38 123.63(19) . . ?
C35 N32 C39 116.40(18) . . ?
C35 N32 Cu2 121.60(14) . . ?
C39 N32 Cu2 121.12(14) . . ?
C40 N41 C44 116.12(19) . . ?
C40 N41 Cu2 124.74(15) . . ?
C44 N41 Cu2 118.89(15) . . ?
N41 C40 C41 124.4(2) . . ?
C40 C41 C42 120.0(2) . . ?
C43 C42 C41 115.8(2) . . ?
C43 C42 C42 121.8(2) . 2 ?
C41 C42 C42 122.4(2) . 2 ?
C44 C43 C42 120.57(19) . . ?
N41 C44 C43 123.2(2) . . ?
C52 N51 Cu1 177.34(19) . . ?
N51 C52 C53 179.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N21 1.9483(18) . ?
Cu1 N11 1.9829(19) . ?
Cu1 N51 2.017(2) . ?
Cu1 N31 2.0764(17) . ?
Cu2 N12 1.9506(19) 1_566 ?
Cu2 N22 1.9778(19) 1_656 ?
Cu2 N32 2.0457(17) . ?
Cu2 N41 2.0877(19) . ?
N13 C11 1.302(3) . ?
N13 C12 1.305(3) . ?
C11 N11 1.157(3) . ?
C12 N12 1.149(3) . ?
N12 Cu2 1.9507(19) 1_544 ?
N23 C22 1.308(3) . ?
N23 C21 1.314(3) . ?
C21 N21 1.147(3) . ?
C22 N22 1.148(3) . ?
N22 Cu2 1.9778(19) 1_454 ?
N31 C34 1.342(3) . ?
N31 C30 1.344(3) . ?
C30 C31 1.380(3) . ?
C31 C32 1.396(3) . ?
C32 C33 1.398(3) . ?
C32 C37 1.480(3) . ?
C33 C34 1.381(3) . ?
C35 N32 1.343(3) . ?
C35 C36 1.383(3) . ?
C36 C37 1.396(3) . ?
C37 C38 1.397(3) . ?
C38 C39 1.376(3) . ?
C39 N32 1.346(3) . ?
N41 C40 1.338(3) . ?
N41 C44 1.351(3) . ?
C40 C41 1.374(3) . ?
C41 C42 1.401(3) . ?
C42 C43 1.398(3) . ?
C42 C42 1.479(4) 2 ?
C43 C44 1.379(3) . ?
N51 C52 1.137(3) . ?
C52 C53 1.451(3) . ?
