#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/29/7052945.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_7052945
loop_
_publ_author_name
'Yeh, Chun-Wei'
'Chang, Wen-Jung'
'Suen, Maw-Cherng'
'Jou, Chi-Hsiung'
'Wang, Ju-Chun'
_publ_section_title
;
 Silver(i) supramolecular complexes generated from polydentate ligands
 containing cyano and pyridyl groups
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2520
_journal_paper_doi               10.1039/c2nj40399d
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C14 H12 N4'
_chemical_formula_weight         236.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.692(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8153(6)
_cell_length_b                   12.6387(12)
_cell_length_c                   16.3614(15)
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      1.000
_cell_measurement_theta_min      0.589
_cell_volume                     1201.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6702
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0761P)²+0.1530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                1747
_reflns_number_total             2360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40399d.txt
_cod_data_source_block           L2
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7052945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
N1 N -0.1953(3) 0.76052(12) 1.16960(9) 0.0435(4) Uani 1 1 d .
N2 N 0.0125(2) 0.73678(11) 0.81333(8) 0.0359(4) Uani 1 1 d .
H2A H 0.1310 0.7469 0.7848 0.043 Uiso 1 1 calc R
N3 N -0.2688(3) 0.44493(13) 0.96357(10) 0.0497(4) Uani 1 1 d .
N4 N -0.6117(3) 0.95615(15) 0.88773(12) 0.0618(5) Uani 1 1 d .
C1 C 0.0029(3) 0.81286(15) 1.17120(11) 0.0425(5) Uani 1 1 d .
H1B H 0.0706 0.8312 1.2219 0.051 Uiso 1 1 calc R
C2 C 0.1139(3) 0.84145(16) 1.10196(12) 0.0448(5) Uani 1 1 d .
H2B H 0.2523 0.8784 1.1059 0.054 Uiso 1 1 calc R
C3 C 0.0154(3) 0.81413(15) 1.02677(11) 0.0413(5) Uani 1 1 d .
H3A H 0.0861 0.8331 0.9791 0.050 Uiso 1 1 calc R
C4 C -0.1896(3) 0.75829(12) 1.02256(9) 0.0299(4) Uani 1 1 d .
C5 C -0.2872(3) 0.73409(13) 1.09556(10) 0.0365(4) Uani 1 1 d .
H5A H -0.4256 0.6971 1.0933 0.044 Uiso 1 1 calc R
C6 C -0.3045(3) 0.72311(12) 0.94111(9) 0.0307(4) Uani 1 1 d .
H6A H -0.4640 0.7028 0.9500 0.037 Uiso 1 1 calc R
C7 C -0.1786(3) 0.62874(12) 0.90627(10) 0.0314(4) Uani 1 1 d .
C8 C -0.0159(3) 0.64028(13) 0.85047(10) 0.0323(4) Uani 1 1 d .
C9 C -0.1437(3) 0.81725(13) 0.82075(10) 0.0328(4) Uani 1 1 d .
C10 C -0.3039(3) 0.81124(13) 0.87750(10) 0.0321(4) Uani 1 1 d .
C11 C -0.2242(3) 0.52651(13) 0.93882(10) 0.0351(4) Uani 1 1 d .
C12 C 0.1423(3) 0.55485(15) 0.82462(11) 0.0428(5) Uani 1 1 d .
H12A H 0.0955 0.4885 0.8471 0.064 Uiso 1 1 calc R
H12B H 0.2967 0.5708 0.8442 0.064 Uiso 1 1 calc R
H12C H 0.1366 0.5503 0.7660 0.064 Uiso 1 1 calc R
C13 C -0.1229(4) 0.90652(15) 0.76175(12) 0.0460(5) Uani 1 1 d .
H13A H -0.2348 0.9599 0.7727 0.069 Uiso 1 1 calc R
H13B H -0.1493 0.8807 0.7069 0.069 Uiso 1 1 calc R
H13C H 0.0288 0.9363 0.7676 0.069 Uiso 1 1 calc R
C14 C -0.4728(3) 0.89213(14) 0.88283(11) 0.0395(4) 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
C1 N1 C5 116.75(15)
C9 N2 C8 121.60(13)
N1 C1 C2 123.64(17)
C3 C2 C1 118.51(18)
C2 C3 C4 119.60(16)
C5 C4 C3 117.26(15)
C5 C4 C6 120.60(15)
C3 C4 C6 122.14(14)
N1 C5 C4 124.23(17)
C7 C6 C10 107.45(12)
C7 C6 C4 110.83(13)
C10 C6 C4 111.58(13)
C8 C7 C11 119.84(15)
C8 C7 C6 122.10(14)
C11 C7 C6 117.90(13)
C7 C8 N2 119.72(15)
C7 C8 C12 124.97(15)
N2 C8 C12 115.31(14)
C10 C9 N2 120.05(14)
C10 C9 C13 124.56(16)
N2 C9 C13 115.38(14)
C9 C10 C14 120.21(15)
C9 C10 C6 122.35(15)
C14 C10 C6 117.34(13)
N3 C11 C7 177.5(2)
N4 C14 C10 178.79(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.328(2)
N1 C5 1.343(2)
N2 C9 1.373(2)
N2 C8 1.376(2)
N3 C11 1.142(2)
N4 C14 1.149(2)
C1 C2 1.378(3)
C2 C3 1.377(3)
C3 C4 1.384(2)
C4 C5 1.381(2)
C4 C6 1.529(2)
C6 C7 1.524(2)
C6 C10 1.525(2)
C7 C8 1.353(2)
C7 C11 1.427(2)
C8 C12 1.493(2)
C9 C10 1.348(2)
C9 C13 1.494(2)
C10 C14 1.423(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 854348
