#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/19/7101953.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_7101953
loop_
_publ_author_name
'Salazar-Mendoza, Domingo'
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
_publ_section_title
;
 Beyond classical coordination: silver-pi interactions in metal
 dipyrrin complexes.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2252
_journal_page_last               2254
_journal_paper_doi               10.1039/b704466f
_journal_year                    2007
_chemical_formula_moiety         'C34 H18 N8 Zn'
_chemical_formula_sum            'C34 H18 N8 Zn'
_chemical_formula_weight         603.96
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.097(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2112(12)
_cell_length_b                   8.9839(5)
_cell_length_c                   15.8267(9)
_cell_measurement_reflns_used    2041
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.49
_cell_volume                     2813.8(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8704
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_correction_T_min  0.8386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0392
_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)+(0.0452P)²+0.8545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2386
_reflns_number_total             3215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704466f.txt
_cod_data_source_block           e540b
_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_sg_symbol_H-M      'C2/c '
_cod_database_code               7101953
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'
'-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
C1 C 0.01255(11) -0.0863(3) 0.10958(15) 0.0288(5) Uani 1 1 d .
H1 H -0.0324 -0.1159 0.0907 0.035 Uiso 1 1 calc R
C2 C 0.05871(11) -0.1371(3) 0.07034(16) 0.0302(5) Uani 1 1 d .
H2 H 0.0500 -0.2042 0.0227 0.036 Uiso 1 1 calc R
C3 C 0.11855(11) -0.0683(3) 0.11608(15) 0.0273(5) Uani 1 1 d .
H3 H 0.1586 -0.0794 0.1052 0.033 Uiso 1 1 calc R
C4 C 0.10868(10) 0.0243(2) 0.18388(14) 0.0211(4) Uani 1 1 d .
C5 C 0.15557(10) 0.1128(2) 0.24755(14) 0.0195(4) Uani 1 1 d .
C6 C 0.14577(10) 0.2072(2) 0.31294(14) 0.0207(4) Uani 1 1 d .
C7 C 0.19459(11) 0.2929(3) 0.37960(14) 0.0267(5) Uani 1 1 d .
H7 H 0.2407 0.2955 0.3905 0.032 Uiso 1 1 calc R
C8 C 0.16158(12) 0.3719(3) 0.42545(15) 0.0297(5) Uani 1 1 d .
H8 H 0.1808 0.4377 0.4732 0.036 Uiso 1 1 calc R
C9 C 0.09316(12) 0.3336(3) 0.38579(15) 0.0281(5) Uani 1 1 d .
H9 H 0.0592 0.3720 0.4037 0.034 Uiso 1 1 calc R
C10 C 0.22653(10) 0.1099(2) 0.24754(14) 0.0221(4) Uani 1 1 d .
C11 C 0.27787(11) 0.0418(2) 0.31768(15) 0.0261(5) Uani 1 1 d .
H11 H 0.2685 -0.0031 0.3648 0.031 Uiso 1 1 calc R
C12 C 0.34389(11) 0.0405(3) 0.31759(16) 0.0286(5) Uani 1 1 d .
C13 C 0.35917(11) 0.1113(3) 0.25002(16) 0.0324(6) Uani 1 1 d .
H13 H 0.4033 0.1129 0.2512 0.039 Uiso 1 1 calc R
C14 C 0.30769(11) 0.1802(3) 0.18024(16) 0.0303(5) Uani 1 1 d .
C15 C 0.24105(11) 0.1765(3) 0.17736(15) 0.0257(5) Uani 1 1 d .
H15 H 0.2066 0.2185 0.1287 0.031 Uiso 1 1 calc R
C16 C 0.39565(12) -0.0393(3) 0.38892(18) 0.0382(6) Uani 1 1 d .
C17 C 0.32243(12) 0.2576(3) 0.10954(18) 0.0411(7) Uani 1 1 d .
N1 N 0.04110(8) 0.0087(2) 0.17664(12) 0.0241(4) Uani 1 1 d .
N2 N 0.08280(9) 0.2352(2) 0.31911(12) 0.0237(4) Uani 1 1 d .
N3 N 0.43513(12) -0.1068(3) 0.44364(19) 0.0583(7) Uani 1 1 d .
N4 N 0.33295(12) 0.3212(3) 0.05387(17) 0.0606(7) Uani 1 1 d .
Zn1 Zn 0.0000 0.12452(4) 0.2500 0.02608(13) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
N1 C1 C2 111.8(2) . .
N1 C1 H1 124.1 . .
C2 C1 H1 124.1 . .
C3 C2 C1 106.3(2) . .
C3 C2 H2 126.8 . .
C1 C2 H2 126.8 . .
C2 C3 C4 107.60(19) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
C5 C4 N1 124.21(18) . .
C5 C4 C3 128.24(19) . .
N1 C4 C3 107.54(18) . .
C4 C5 C6 128.51(19) . .
C4 C5 C10 116.52(18) . .
C6 C5 C10 114.97(18) . .
N2 C6 C5 123.86(19) . .
N2 C6 C7 108.18(18) . .
C5 C6 C7 127.92(19) . .
C8 C7 C6 107.51(19) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 C9 106.2(2) . .
C7 C8 H8 126.9 . .
C9 C8 H8 126.9 . .
N2 C9 C8 111.5(2) . .
N2 C9 H9 124.2 . .
C8 C9 H9 124.2 . .
C11 C10 C15 119.58(19) . .
C11 C10 C5 120.32(19) . .
C15 C10 C5 120.10(19) . .
C10 C11 C12 120.0(2) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 120.7(2) . .
C13 C12 C16 120.6(2) . .
C11 C12 C16 118.7(2) . .
C12 C13 C14 119.0(2) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C13 C14 C15 120.8(2) . .
C13 C14 C17 120.2(2) . .
C15 C14 C17 119.0(2) . .
C10 C15 C14 119.7(2) . .
C10 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
N3 C16 C12 177.4(3) . .
N4 C17 C14 178.3(3) . .
C1 N1 C4 106.76(18) . .
C1 N1 Zn1 129.56(15) . .
C4 N1 Zn1 123.52(14) . .
C9 N2 C6 106.60(18) . .
C9 N2 Zn1 129.34(15) . .
C6 N2 Zn1 123.61(14) . .
N2 Zn1 N2 119.42(11) . 2
N2 Zn1 N1 95.62(7) . .
N2 Zn1 N1 115.60(7) 2 .
N2 Zn1 N1 115.60(7) . 2
N2 Zn1 N1 95.62(7) 2 2
N1 Zn1 N1 116.60(11) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.326(3) .
C1 C2 1.411(3) .
C1 H1 0.9300 .
C2 C3 1.362(3) .
C2 H2 0.9300 .
C3 C4 1.431(3) .
C3 H3 0.9300 .
C4 C5 1.384(3) .
C4 N1 1.403(2) .
C5 C6 1.410(3) .
C5 C10 1.505(3) .
C6 N2 1.397(3) .
C6 C7 1.411(3) .
C7 C8 1.373(3) .
C7 H7 0.9300 .
C8 C9 1.401(3) .
C8 H8 0.9300 .
C9 N2 1.333(3) .
C9 H9 0.9300 .
C10 C11 1.387(3) .
C10 C15 1.390(3) .
C11 C12 1.401(3) .
C11 H11 0.9300 .
C12 C13 1.380(3) .
C12 C16 1.450(3) .
C13 C14 1.388(3) .
C13 H13 0.9300 .
C14 C15 1.398(3) .
C14 C17 1.444(3) .
C15 H15 0.9300 .
C16 N3 1.139(3) .
C17 N4 1.138(3) .
N1 Zn1 1.9797(17) .
N2 Zn1 1.9715(18) .
Zn1 N2 1.9715(18) 2
Zn1 N1 1.9797(17) 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139180004
