#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052336.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_7052336
loop_
_publ_author_name
'Dechambenoit, Pierre'
'Ferlay, Sylvie'
'Hosseini, Mir Wais'
'Planeix, Jean-Marc'
'Kyritsakas, Nathalie'
_publ_section_title
;
 Molecular tectonics: control of packing of hybrid 1-D and 2-D H-bonded
 molecular networks formed between bisamidinium dication and
 cyanometallate anions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1403
_journal_paper_doi               10.1039/b606265m
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C26 H44 N4, C4 N4 Ni'
_chemical_formula_sum            'C30 H44 N8 Ni'
_chemical_formula_weight         575.44
_chemical_name_systematic
;
?
;
_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                68.098(2)
_cell_angle_beta                 84.4370(10)
_cell_angle_gamma                84.4120(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2020(2)
_cell_length_b                   9.5615(2)
_cell_length_c                   10.9335(3)
_cell_measurement_reflns_used    5509
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.30
_cell_volume                     790.07(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12610
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.8818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0346
_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)+(0.0473P)²+0.1186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3920
_reflns_number_total             4524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606265m.txt
_cod_data_source_block           e305a
_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 

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        790.07(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052336
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
C1 C 0.63651(16) 0.30377(13) 0.86549(12) 0.0189(2) Uani 1 1 d . . .
N1 N 0.66214(14) 0.15875(11) 0.93736(10) 0.0217(2) Uani 1 1 d . . .
H1 H 0.6301 0.1263 1.0219 0.026 Uiso 1 1 calc R . .
C2 C 0.74218(17) 0.04962(13) 0.88136(12) 0.0215(3) Uani 1 1 d . . .
H2A H 0.6575 -0.0017 0.8582 0.026 Uiso 1 1 calc R . .
H2B H 0.8092 -0.0281 0.9481 0.026 Uiso 1 1 calc R . .
C3 C 0.85227(16) 0.12912(13) 0.75750(12) 0.0194(2) Uani 1 1 d . . .
C4 C 0.74339(16) 0.25962(13) 0.66725(12) 0.0205(2) Uani 1 1 d . . .
H4A H 0.8094 0.3188 0.5870 0.025 Uiso 1 1 calc R . .
H4B H 0.6534 0.2185 0.6395 0.025 Uiso 1 1 calc R . .
N2 N 0.67412(13) 0.35818(11) 0.73784(10) 0.0198(2) Uani 1 1 d . . .
H2 H 0.6575 0.4557 0.6935 0.024 Uiso 1 1 calc R . .
C5 C 0.90750(18) 0.01736(14) 0.68668(13) 0.0251(3) Uani 1 1 d . . .
H5A H 0.8122 0.0034 0.6443 0.030 Uiso 1 1 calc R . .
H5B H 0.9920 0.0638 0.6156 0.030 Uiso 1 1 calc R . .
C6 C 0.9771(2) -0.13847(15) 0.77499(15) 0.0312(3) Uani 1 1 d . . .
H6A H 1.0679 -0.1259 0.8227 0.037 Uiso 1 1 calc R . .
H6B H 0.8903 -0.1902 0.8415 0.037 Uiso 1 1 calc R . .
C7 C 1.0408(2) -0.23663(18) 0.69505(19) 0.0456(4) Uani 1 1 d . . .
H7A H 0.9519 -0.2474 0.6461 0.068 Uiso 1 1 calc R . .
H7B H 1.0799 -0.3366 0.7551 0.068 Uiso 1 1 calc R . .
H7C H 1.1314 -0.1888 0.6328 0.068 Uiso 1 1 calc R . .
C8 C 1.00038(17) 0.18824(14) 0.79648(13) 0.0240(3) Uani 1 1 d . . .
H8A H 0.9605 0.2304 0.8649 0.029 Uiso 1 1 calc R . .
H8B H 1.0785 0.1010 0.8375 0.029 Uiso 1 1 calc R . .
C9 C 1.0946(2) 0.30829(18) 0.68561(16) 0.0355(3) Uani 1 1 d . . .
H9A H 1.1299 0.2704 0.6138 0.043 Uiso 1 1 calc R . .
H9B H 1.0210 0.4004 0.6490 0.043 Uiso 1 1 calc R . .
C10 C 1.2446(2) 0.3482(2) 0.7346(2) 0.0443(4) Uani 1 1 d . . .
H10A H 1.2101 0.3850 0.8063 0.066 Uiso 1 1 calc R . .
H10B H 1.3003 0.4272 0.6618 0.066 Uiso 1 1 calc R . .
H10C H 1.3200 0.2582 0.7673 0.066 Uiso 1 1 calc R . .
C11 C 0.56513(16) 0.40605(13) 0.93393(12) 0.0190(2) Uani 1 1 d . . .
C12 C 0.43515(17) 0.36192(14) 1.02849(13) 0.0236(3) Uani 1 1 d . . .
H12 H 0.3910 0.2672 1.0478 0.028 Uiso 1 1 calc R . .
C13 C 0.63067(17) 0.54487(14) 0.90500(13) 0.0234(3) Uani 1 1 d . . .
H13 H 0.7195 0.5754 0.8404 0.028 Uiso 1 1 calc R . .
Ni1 Ni 0.5000 0.0000 0.5000 0.01982(8) Uani 1 2 d S . .
C14 C 0.44094(18) 0.20622(15) 0.44654(12) 0.0263(3) Uani 1 1 d . . .
N3 N 0.40363(19) 0.33370(14) 0.41414(13) 0.0380(3) Uani 1 1 d . . .
C15 C 0.57326(17) 0.02571(13) 0.32651(13) 0.0237(3) Uani 1 1 d . . .
N4 N 0.61488(16) 0.04128(13) 0.21868(11) 0.0306(3) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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 C1 N1 121.85(11) . . ?
N2 C1 C11 120.15(10) . . ?
N1 C1 C11 117.99(11) . . ?
C1 N1 C2 122.45(10) . . ?
C1 N1 H1 118.8 . . ?
C2 N1 H1 118.8 . . ?
N1 C2 C3 110.76(10) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 105.81(10) . . ?
C2 C3 C8 109.75(10) . . ?
C4 C3 C8 111.33(10) . . ?
C2 C3 C5 109.09(10) . . ?
C4 C3 C5 108.84(10) . . ?
C8 C3 C5 111.82(11) . . ?
N2 C4 C3 109.94(10) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C1 N2 C4 121.38(10) . . ?
C1 N2 H2 119.3 . . ?
C4 N2 H2 119.3 . . ?
C6 C5 C3 115.53(11) . . ?
C6 C5 H5A 108.4 . . ?
C3 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C3 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 111.85(13) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 116.78(11) . . ?
C9 C8 H8A 108.1 . . ?
C3 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
C3 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C8 111.63(14) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 120.10(11) . . ?
C12 C11 C1 119.94(11) . . ?
C13 C11 C1 119.95(11) . . ?
C13 C12 C11 120.55(11) 2_667 . ?
C13 C12 H12 119.7 2_667 . ?
C11 C12 H12 119.7 . . ?
C12 C13 C11 119.35(12) 2_667 . ?
C12 C13 H13 120.3 2_667 . ?
C11 C13 H13 120.3 . . ?
C14 Ni1 C14 180.0 2_656 . ?
C14 Ni1 C15 90.21(5) 2_656 . ?
C14 Ni1 C15 89.80(5) . . ?
C14 Ni1 C15 89.80(5) 2_656 2_656 ?
C14 Ni1 C15 90.20(5) . 2_656 ?
C15 Ni1 C15 180.0 . 2_656 ?
N3 C14 Ni1 179.55(14) . . ?
N4 C15 Ni1 178.41(13) . . ?
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
C1 N2 1.3115(16) . ?
C1 N1 1.3216(15) . ?
C1 C11 1.4861(16) . ?
N1 C2 1.4696(15) . ?
N1 H1 0.8800 . ?
C2 C3 1.5348(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5373(17) . ?
C3 C8 1.5462(18) . ?
C3 C5 1.5497(16) . ?
C4 N2 1.4696(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 H2 0.8800 . ?
C5 C6 1.5317(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.532(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.529(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.523(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3900(18) . ?
C11 C13 1.3941(17) . ?
C12 C13 1.3885(17) 2_667 ?
C12 H12 0.9500 . ?
C13 C12 1.3885(17) 2_667 ?
C13 H13 0.9500 . ?
Ni1 C14 1.8637(13) 2_656 ?
Ni1 C14 1.8637(13) . ?
Ni1 C15 1.8653(14) . ?
Ni1 C15 1.8653(14) 2_656 ?
C14 N3 1.1537(18) . ?
C15 N4 1.1530(18) . ?
