#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009776.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_7009776
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            'C14 H10 Cu N5'
_chemical_formula_weight         311.81
_chemical_name_systematic
;
 alpha - cuprous dicyanamide 1,2-bis(4-pyridyl)ethene
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.38350(10)
_cell_length_b                   15.2140(5)
_cell_length_c                   12.1963(4)
_cell_measurement_temperature    123(2)
_cell_volume                     1370.04(7)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11519
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.494(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0124P)²+0.6149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2728
_reflns_number_total             3039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003527k.txt
_cod_data_source_block           a-cudcabpe
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pna2(1)
_cod_database_code               7009776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.07212(3) -0.882371(15) -0.16698(3) 0.02210(7) Uani 1 1 d . . .
N1 N -0.1679(3) -0.82334(12) -0.30257(14) 0.0216(4) Uani 1 1 d . . .
C1 C -0.2106(3) -0.87475(15) -0.38827(19) 0.0267(5) Uani 1 1 d . . .
H1A H -0.2044 -0.9367 -0.3788 0.032 Uiso 1 1 calc R . .
C2 C -0.2631(3) -0.84286(16) -0.48934(18) 0.0259(5) Uani 1 1 d . . .
H2A H -0.2914 -0.8824 -0.5472 0.031 Uiso 1 1 calc R . .
C3 C -0.2743(3) -0.75231(15) -0.50623(17) 0.0201(4) Uani 1 1 d . . .
C4 C -0.2319(3) -0.69911(16) -0.41772(17) 0.0244(5) Uani 1 1 d . . .
H4A H -0.2381 -0.6370 -0.4247 0.029 Uiso 1 1 calc R . .
C5 C -0.1802(3) -0.73666(15) -0.31876(19) 0.0257(5) Uani 1 1 d . . .
H5A H -0.1520 -0.6987 -0.2593 0.031 Uiso 1 1 calc R . .
C6 C -0.3287(3) -0.71378(17) -0.61197(18) 0.0217(5) Uani 1 1 d . . .
H6A H -0.3373 -0.6516 -0.6167 0.026 Uiso 1 1 calc R . .
C7 C -0.3663(3) -0.76021(16) -0.70093(17) 0.0229(5) Uani 1 1 d . . .
H7A H -0.3570 -0.8223 -0.6942 0.027 Uiso 1 1 calc R . .
C8 C -0.4869(3) -0.75391(16) -0.99849(18) 0.0246(5) Uani 1 1 d . . .
H8A H -0.4961 -0.7948 -1.0571 0.029 Uiso 1 1 calc R . .
C9 C -0.4395(3) -0.78519(15) -0.89614(18) 0.0243(5) Uani 1 1 d . . .
H9A H -0.4196 -0.8463 -0.8852 0.029 Uiso 1 1 calc R . .
C10 C -0.4209(3) -0.72652(15) -0.80894(17) 0.0201(4) Uani 1 1 d . . .
C11 C -0.4561(3) -0.63838(15) -0.83012(19) 0.0246(5) Uani 1 1 d . . .
H11A H -0.4454 -0.5960 -0.7733 0.030 Uiso 1 1 calc R . .
C12 C -0.5066(3) -0.61301(16) -0.93399(19) 0.0257(5) Uani 1 1 d . . .
H12A H -0.5329 -0.5527 -0.9462 0.031 Uiso 1 1 calc R . .
N2 N -0.5207(3) -0.66872(12) -1.01954(15) 0.0223(4) Uani 1 1 d . . .
N23 N 0.4472(3) -1.01807(14) -0.2356(2) 0.0387(6) Uani 1 1 d . . .
C21 C 0.2903(3) -0.98163(14) -0.21548(19) 0.0231(5) Uani 1 1 d . . .
N21 N 0.1465(3) -0.95433(13) -0.20516(16) 0.0286(5) Uani 1 1 d . . .
C22 C 0.5891(3) -0.99418(13) -0.1790(3) 0.0267(6) Uani 1 1 d . . .
N22 N 0.7241(3) -0.97791(14) -0.13556(18) 0.0348(5) Uani 1 1 d . . .
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
N2 Cu1 N21 105.60(8) 3_536 . ?
N2 Cu1 N1 129.36(7) 3_536 . ?
N21 Cu1 N1 109.64(8) . . ?
N2 Cu1 N22 103.79(8) 3_536 1_455 ?
N21 Cu1 N22 103.77(8) . 1_455 ?
N1 Cu1 N22 101.81(8) . 1_455 ?
C5 N1 C1 116.34(19) . . ?
C5 N1 Cu1 125.89(15) . . ?
C1 N1 Cu1 117.55(15) . . ?
N1 C1 C2 123.8(2) . . ?
C1 C2 C3 119.7(2) . . ?
C4 C3 C2 116.64(19) . . ?
C4 C3 C6 120.8(2) . . ?
C2 C3 C6 122.6(2) . . ?
C3 C4 C5 119.9(2) . . ?
N1 C5 C4 123.6(2) . . ?
C7 C6 C3 124.2(2) . . ?
C6 C7 C10 127.3(2) . . ?
N2 C8 C9 123.5(2) . . ?
C8 C9 C10 119.6(2) . . ?
C11 C10 C9 117.2(2) . . ?
C11 C10 C7 123.7(2) . . ?
C9 C10 C7 119.1(2) . . ?
C12 C11 C10 119.5(2) . . ?
N2 C12 C11 123.9(2) . . ?
C8 N2 C12 116.34(19) . . ?
C8 N2 Cu1 125.65(15) . 3_434 ?
C12 N2 Cu1 117.86(15) . 3_434 ?
C22 N23 C21 119.6(2) . . ?
N21 C21 N23 173.9(2) . . ?
C21 N21 Cu1 165.53(18) . . ?
N22 C22 N23 173.5(3) . . ?
C22 N22 Cu1 132.4(2) . 1_655 ?
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 N2 1.9954(18) 3_536 ?
Cu1 N21 2.005(2) . ?
Cu1 N1 2.0104(18) . ?
Cu1 N22 2.127(2) 1_455 ?
N1 C5 1.336(3) . ?
N1 C1 1.343(3) . ?
C1 C2 1.380(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.385(3) . ?
C3 C6 1.473(3) . ?
C4 C5 1.389(3) . ?
C6 C7 1.324(3) . ?
C7 C10 1.470(3) . ?
C8 N2 1.345(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.376(3) . ?
C12 N2 1.348(3) . ?
N2 Cu1 1.9954(18) 3_434 ?
N23 C22 1.306(3) . ?
N23 C21 1.307(3) . ?
C21 N21 1.147(3) . ?
C22 N22 1.156(3) . ?
N22 Cu1 2.127(2) 1_655 ?
