#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/44/4314482.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_4314482
loop_
_publ_author_name
'Dmitry Pogozhev'
'Stéphane A. Baudron'
'Mir Wais Hosseini'
_publ_contact_author
; Prof Mir Wais Hosseini
  Laboratoire de Chimie de Coordination Organique, 
  UMR CNRS 7140, Université Louis Pasteur,
  F-67000 Strasbourg, France 
;
_publ_contact_author_email       hosseini@unistra.fr
_publ_contact_author_fax         '33 3 68 85 13 23'
_publ_contact_author_phone       '33 3 68 85 13 25'
_publ_section_title
;
 Assembly of Heteroleptic Copper Complexes with Silver Salts: From
 Discrete Trinuclear Complexes to Infinite Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              331
_journal_page_last               338
_journal_paper_doi               10.1021/ic902057d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C18 H16 N4'
_chemical_formula_sum            'C18 H16 N4'
_chemical_formula_weight         288.35
_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                62.616(4)
_cell_angle_beta                 80.140(4)
_cell_angle_gamma                83.840(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5724(10)
_cell_length_b                   9.7289(10)
_cell_length_c                   10.4170(11)
_cell_measurement_reflns_used    3030
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      3.12
_cell_volume                     759.63(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6871
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0758
_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)+(0.0418P)²+0.7165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                2444
_reflns_number_total             3260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902057d_si_001_01.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        759.63(14)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4314482
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 1.4102(3) 0.2121(3) 0.8083(3) 0.0395(7) Uani 1 1 d . . .
H1A H 1.5130 0.1994 0.7682 0.047 Uiso 1 1 calc R . .
C2 C 1.3570(3) 0.1626(3) 0.9532(3) 0.0397(7) Uani 1 1 d . . .
H2A H 1.4166 0.1106 1.0297 0.048 Uiso 1 1 calc R . .
C3 C 1.1930(3) 0.2054(3) 0.9652(3) 0.0353(6) Uani 1 1 d . . .
H3 H 1.1258 0.1859 1.0515 0.042 Uiso 1 1 calc R . .
C4 C 1.1519(3) 0.2802(3) 0.8277(3) 0.0306(6) Uani 1 1 d . . .
C5 C 0.9958(3) 0.3507(3) 0.7756(3) 0.0309(6) Uani 1 1 d . . .
H5 H 1.0110 0.4612 0.7106 0.037 Uiso 1 1 calc R . .
C6 C 0.9412(3) 0.2799(3) 0.6892(3) 0.0315(6) Uani 1 1 d . . .
C7 C 0.9738(3) 0.1390(4) 0.6903(3) 0.0380(7) Uani 1 1 d . . .
H7 H 1.0446 0.0629 0.7434 0.046 Uiso 1 1 calc R . .
C8 C 0.8794(3) 0.1306(4) 0.5951(4) 0.0467(8) Uani 1 1 d . . .
H8 H 0.8772 0.0476 0.5743 0.056 Uiso 1 1 calc R . .
C9 C 0.7930(3) 0.2645(4) 0.5400(4) 0.0487(8) Uani 1 1 d . . .
H9 H 0.7207 0.2901 0.4746 0.058 Uiso 1 1 calc R . .
C10 C 0.8708(3) 0.3375(3) 0.9035(3) 0.0293(6) Uani 1 1 d . . .
C11 C 0.8203(3) 0.4648(3) 0.9278(3) 0.0374(7) Uani 1 1 d . . .
H11 H 0.8663 0.5598 0.8669 0.045 Uiso 1 1 calc R . .
C12 C 0.7027(3) 0.4532(4) 1.0411(3) 0.0415(7) Uani 1 1 d . . .
H12 H 0.6672 0.5406 1.0536 0.050 Uiso 1 1 calc R . .
C13 C 0.6383(3) 0.3111(3) 1.1357(3) 0.0318(6) Uani 1 1 d . . .
C14 C 0.6893(3) 0.1816(3) 1.1154(3) 0.0348(6) Uani 1 1 d . . .
H14 H 0.6473 0.0856 1.1798 0.042 Uiso 1 1 calc R . .
C15 C 0.8030(3) 0.1960(3) 0.9990(3) 0.0341(6) Uani 1 1 d . . .
H15 H 0.8347 0.1093 0.9842 0.041 Uiso 1 1 calc R . .
C16 C 0.4717(3) 0.4014(4) 1.3050(3) 0.0371(6) Uani 1 1 d . . .
H16 H 0.5223 0.4941 1.2713 0.044 Uiso 1 1 calc R . .
C17 C 0.4062(5) 0.1829(5) 1.3239(4) 0.0728(13) Uani 1 1 d . . .
H17 H 0.4011 0.0961 1.3094 0.087 Uiso 1 1 calc R . .
C18 C 0.3091(5) 0.2203(5) 1.4208(4) 0.0714(13) Uani 1 1 d . . .
H18 H 0.2254 0.1613 1.4854 0.086 Uiso 1 1 calc R . .
N1 N 1.2856(3) 0.2837(3) 0.7323(3) 0.0355(5) Uani 1 1 d . . .
H1 H 1.2902 0.3246 0.6390 0.043 Uiso 1 1 calc R . .
N2 N 0.8309(3) 0.3556(3) 0.5976(3) 0.0398(6) Uani 1 1 d . . .
H2 H 0.7912 0.4467 0.5789 0.048 Uiso 1 1 calc R . .
N3 N 0.5138(3) 0.2983(3) 1.2512(3) 0.0369(6) Uani 1 1 d . . .
N4 N 0.3511(3) 0.3562(3) 1.4106(3) 0.0426(6) 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'
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
C2 C1 N1 108.0(2) . . ?
C2 C1 H1A 126.0 . . ?
N1 C1 H1A 126.0 . . ?
C1 C2 C3 107.1(3) . . ?
C1 C2 H2A 126.5 . . ?
C3 C2 H2A 126.5 . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C3 C4 N1 107.3(2) . . ?
C3 C4 C5 130.9(2) . . ?
N1 C4 C5 121.8(2) . . ?
C4 C5 C6 111.8(2) . . ?
C4 C5 C10 110.6(2) . . ?
C6 C5 C10 111.2(2) . . ?
C4 C5 H5 107.7 . . ?
C6 C5 H5 107.7 . . ?
C10 C5 H5 107.7 . . ?
N2 C6 C7 107.6(3) . . ?
N2 C6 C5 120.5(2) . . ?
C7 C6 C5 131.7(3) . . ?
C6 C7 C8 107.1(3) . . ?
C6 C7 H7 126.5 . . ?
C8 C7 H7 126.5 . . ?
C9 C8 C7 107.9(3) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
C8 C9 N2 107.7(3) . . ?
C8 C9 H9 126.1 . . ?
N2 C9 H9 126.1 . . ?
C11 C10 C15 118.0(2) . . ?
C11 C10 C5 121.5(2) . . ?
C15 C10 C5 120.5(2) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 N3 120.2(2) . . ?
C14 C13 N3 119.7(2) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
N4 C16 N3 112.5(3) . . ?
N4 C16 H16 123.8 . . ?
N3 C16 H16 123.8 . . ?
C18 C17 N3 106.4(3) . . ?
C18 C17 H17 126.8 . . ?
N3 C17 H17 126.8 . . ?
C17 C18 N4 110.5(3) . . ?
C17 C18 H18 124.8 . . ?
N4 C18 H18 124.8 . . ?
C1 N1 C4 109.7(2) . . ?
C1 N1 H1 125.1 . . ?
C4 N1 H1 125.1 . . ?
C6 N2 C9 109.7(3) . . ?
C6 N2 H2 125.1 . . ?
C9 N2 H2 125.1 . . ?
C16 N3 C17 105.7(2) . . ?
C16 N3 C13 127.3(2) . . ?
C17 N3 C13 126.9(2) . . ?
C16 N4 C18 104.8(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
C1 C2 1.364(4) . ?
C1 N1 1.370(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.424(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.365(4) . ?
C3 H3 0.9300 . ?
C4 N1 1.374(3) . ?
C4 C5 1.505(4) . ?
C5 C6 1.512(4) . ?
C5 C10 1.524(3) . ?
C5 H5 0.9800 . ?
C6 N2 1.364(4) . ?
C6 C7 1.365(4) . ?
C7 C8 1.418(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.351(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.367(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(4) . ?
C10 C15 1.392(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(4) . ?
C13 N3 1.433(3) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N4 1.317(3) . ?
C16 N3 1.349(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.352(5) . ?
C17 N3 1.373(4) . ?
C17 H17 0.9300 . ?
C18 N4 1.359(4) . ?
C18 H18 0.9300 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660950
