#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009774.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_7009774
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            'C23 H18 Cu2 N11'
_chemical_formula_weight         575.56
_chemical_name_systematic
;
 Di(copper(i)) bis(dicyanamide) 4,4'-bipyridine bis(acetonitrile) 
 hemi(4,4'-bipyridine)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 106.141(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.5142(7)
_cell_length_b                   7.5761(3)
_cell_length_c                   11.3905(4)
_cell_measurement_temperature    123(2)
_cell_volume                     2446.55(14)
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10124
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.114
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0952P)²+12.1942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                2722
_reflns_number_total             3407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003527k.txt
_cod_data_source_block           Cudcabipyladd
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2446.54(14)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7009774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.33661(2) 0.0000 0.59917(6) 0.0248(2) Uani 1 2 d S . .
Cu2 Cu 0.32968(2) 0.0000 0.12128(6) 0.0318(2) Uani 1 2 d S . .
N1 N 0.34019(13) 0.2170(4) 0.5068(3) 0.0327(7) Uani 1 1 d . . .
C2 C 0.34776(14) 0.3527(5) 0.4709(3) 0.0303(8) Uani 1 1 d . . .
N3 N 0.3575(2) 0.5000 0.4234(5) 0.0409(13) Uani 1 2 d S . .
N4 N 0.28521(16) 0.0000 0.6830(4) 0.0306(10) Uani 1 2 d S . .
C5 C 0.26200(18) 0.0000 0.7472(5) 0.0286(11) Uani 1 2 d S . .
C6 C 0.2326(2) 0.0000 0.8318(6) 0.0416(14) Uani 1 2 d S . .
H6A H 0.2529 0.0000 0.9161 0.062 Uiso 1 2 calc SR . .
H6B H 0.2127 -0.1056 0.8179 0.062 Uiso 0.50 1 calc PR . .
H6C H 0.2127 0.1056 0.8179 0.062 Uiso 0.50 1 calc PR . .
N11 N 0.39651(16) 0.0000 0.7493(4) 0.0296(10) Uani 1 2 d S . .
C12 C 0.4395(2) 0.0000 0.7347(6) 0.080(4) Uani 1 2 d S . .
H12A H 0.4421 0.0000 0.6535 0.097 Uiso 1 2 calc SR . .
C13 C 0.4804(2) 0.0000 0.8279(6) 0.079(4) Uani 1 2 d S . .
H13A H 0.5100 0.0000 0.8105 0.095 Uiso 1 2 calc SR . .
C14 C 0.47819(18) 0.0000 0.9475(5) 0.0281(11) Uani 1 2 d S . .
C15 C 0.4341(2) 0.0000 0.9635(5) 0.0446(17) Uani 1 2 d S . .
H15A H 0.4305 0.0000 1.0438 0.054 Uiso 1 2 calc SR . .
C16 C 0.39473(19) 0.0000 0.8642(5) 0.0408(15) Uani 1 2 d S . .
H16A H 0.3646 0.0000 0.8790 0.049 Uiso 1 2 calc SR . .
N21 N 0.33168(12) 0.2169(5) 0.0265(3) 0.0371(8) Uani 1 1 d . . .
C22 C 0.33722(13) 0.3520(6) -0.0122(3) 0.0309(8) Uani 1 1 d . . .
N23 N 0.34448(17) 0.5000 -0.0640(4) 0.0347(10) Uani 1 2 d S . .
N24 N 0.28024(17) 0.0000 0.2080(4) 0.0356(11) Uani 1 2 d S . .
C25 C 0.25664(19) 0.0000 0.2708(5) 0.0303(11) Uani 1 2 d S . .
C26 C 0.2264(2) 0.0000 0.3531(5) 0.0368(13) Uani 1 2 d S . .
H26A H 0.2460 0.0000 0.4380 0.055 Uiso 1 2 calc SR . .
H26B H 0.2064 -0.1056 0.3382 0.055 Uiso 0.50 1 calc PR . .
H26C H 0.2064 0.1056 0.3382 0.055 Uiso 0.50 1 calc PR . .
N31 N 0.39294(16) 0.0000 0.2607(4) 0.0332(10) Uani 1 2 d S . .
C32 C 0.41381(18) 0.1478(7) 0.3087(5) 0.0617(16) Uani 1 1 d . . .
H32A H 0.3996 0.2565 0.2767 0.074 Uiso 1 1 calc R . .
C33 C 0.45532(18) 0.1535(7) 0.4033(5) 0.0638(17) Uani 1 1 d . . .
H33A H 0.4684 0.2640 0.4348 0.077 Uiso 1 1 calc R . .
C34 C 0.47735(13) 0.0000 0.4511(3) 0.0307(11) Uani 1 2 d S . .
N41 N 0.51868(13) 0.5000 0.3261(3) 0.117(4) Uiso 1 2 d SR . .
C42 C 0.47345(13) 0.5000 0.2464(3) 0.100(4) Uiso 1 2 d SR . .
C43 C 0.46722(13) 0.5000 0.1209(3) 0.071(2) Uiso 1 2 d SR . .
C44 C 0.50622(13) 0.5000 0.0750(3) 0.086(3) Uiso 1 2 d SR . .
C45 C 0.55145(13) 0.5000 0.1547(3) 0.088(3) Uiso 1 2 d SR . .
C46 C 0.55768(13) 0.5000 0.2802(3) 0.115(4) Uiso 1 2 d SR . .
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
N1 Cu1 N1 113.09(18) . 6 ?
N1 Cu1 N4 114.47(11) . . ?
N1 Cu1 N4 114.47(11) 6 . ?
N1 Cu1 N11 106.14(12) . . ?
N1 Cu1 N11 106.14(12) 6 . ?
N4 Cu1 N11 100.99(18) . . ?
N21 Cu2 N21 112.5(2) . 6 ?
N21 Cu2 N24 114.29(11) . . ?
N21 Cu2 N24 114.29(11) 6 . ?
N21 Cu2 N31 105.03(12) . . ?
N21 Cu2 N31 105.03(12) 6 . ?
N24 Cu2 N31 104.35(18) . . ?
C2 N1 Cu1 168.3(3) . . ?
N1 C2 N3 175.4(4) . . ?
C2 N3 C2 117.4(5) . 6_565 ?
C5 N4 Cu1 168.9(5) . . ?
N4 C5 C6 179.1(6) . . ?
C12 N11 C16 115.2(5) . . ?
C12 N11 Cu1 121.3(4) . . ?
C16 N11 Cu1 123.5(4) . . ?
N11 C12 C13 124.9(6) . . ?
C12 C13 C14 119.5(5) . . ?
C15 C14 C13 116.1(5) . . ?
C15 C14 C14 122.3(6) . 5_657 ?
C13 C14 C14 121.6(6) . 5_657 ?
C14 C15 C16 120.6(5) . . ?
N11 C16 C15 123.7(5) . . ?
C22 N21 Cu2 169.7(4) . . ?
N21 C22 N23 175.3(4) . . ?
C22 N23 C22 117.4(5) . 6_565 ?
C25 N24 Cu2 171.2(5) . . ?
N24 C25 C26 179.5(6) . . ?
C32 N31 C32 116.0(5) 6 . ?
C32 N31 Cu2 122.0(3) 6 . ?
C32 N31 Cu2 122.0(3) . . ?
N31 C32 C33 123.8(5) . . ?
C34 C33 C32 120.1(4) . . ?
C33 C34 C33 116.3(5) . 6 ?
C33 C34 C34 121.9(2) . 5_656 ?
C33 C34 C34 121.9(2) 6 5_656 ?
C42 N41 C46 120.0 . . ?
N41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C44 125.1(3) . 5_665 ?
C43 C44 C44 114.9(3) . 5_665 ?
C44 C45 C46 120.0 . . ?
C45 C46 N41 120.0 . . ?
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 N1 1.971(3) . ?
Cu1 N1 1.971(3) 6 ?
Cu1 N4 2.004(4) . ?
Cu1 N11 2.090(5) . ?
Cu2 N21 1.976(4) . ?
Cu2 N21 1.976(4) 6 ?
Cu2 N24 1.977(5) . ?
Cu2 N31 2.088(5) . ?
N1 C2 1.151(5) . ?
C2 N3 1.307(4) . ?
N3 C2 1.307(4) 6_565 ?
N4 C5 1.133(7) . ?
C5 C6 1.465(7) . ?
N11 C12 1.323(8) . ?
N11 C16 1.325(7) . ?
C12 C13 1.367(9) . ?
C13 C14 1.381(7) . ?
C14 C15 1.363(7) . ?
C14 C14 1.494(10) 5_657 ?
C15 C16 1.378(8) . ?
N21 C22 1.144(5) . ?
C22 N23 1.312(5) . ?
N23 C22 1.312(5) 6_565 ?
N24 C25 1.128(7) . ?
C25 C26 1.464(7) . ?
N31 C32 1.321(6) 6 ?
N31 C32 1.321(6) . ?
C32 C33 1.389(6) . ?
C33 C34 1.369(5) . ?
C34 C33 1.369(5) 6 ?
C34 C34 1.484(7) 5_656 ?
N41 C42 1.3900 . ?
N41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C44 1.645(7) 5_665 ?
C45 C46 1.3900 . ?
