#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205245.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_7205245
loop_
_publ_author_name
'Ho, Mei-Lin'
'Shih, Chien-Hung'
'Lee, Chia-Hwa'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Synthesis, structures and photoluminescence properties of silver(i)
 complexes with N,N′-di(pyrazin-2-yl)pyridine-2,6-diamine
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              992
_journal_paper_doi               10.1039/c0ce00294a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C26 H22 Ag2 Cl2 N14 O8'
_chemical_formula_weight         945.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.785(2)
_cell_length_b                   8.0179(16)
_cell_length_c                   19.629(4)
_cell_measurement_reflns_used    3887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.08
_cell_volume                     1536.9(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9758
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.7301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                2435
_reflns_number_total             3524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00294A.TXT
_cod_data_source_block           agclo4n5-2pz
_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 1555 2011-01-17 13:19:09Z saulius 

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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag Ag 0.77683(3) 1.18065(3) 0.345124(13) 0.03164(10) Uani 1 1 d . . .
N1 N 0.3090(3) 0.9633(3) 0.30830(13) 0.0308(7) Uani 1 1 d . . .
N2 N 0.3235(3) 0.8430(3) 0.41387(13) 0.0276(6) Uani 1 1 d . . .
H2 H 0.2339 0.8371 0.4068 0.033 Uiso 1 1 calc R . .
N3 N 0.5097(3) 0.7836(3) 0.49009(13) 0.0237(6) Uani 1 1 d . . .
N4 N 0.7024(3) 0.7344(3) 0.55649(13) 0.0237(6) Uani 1 1 d . . .
H4 H 0.7346 0.8067 0.5278 0.028 Uiso 1 1 calc R . .
N5 N 0.7658(3) 0.5561(4) 0.64807(13) 0.0337(7) Uani 1 1 d . . .
N6 N 0.5796(3) 1.0695(3) 0.32198(13) 0.0264(6) Uani 1 1 d . . .
N7 N 1.0262(3) 0.7028(3) 0.65324(13) 0.0256(6) Uani 1 1 d . . .
C1 C 0.3669(4) 1.0514(5) 0.26000(17) 0.0350(9) Uani 1 1 d . . .
H1 H 0.3133 1.0775 0.2194 0.042 Uiso 1 1 calc R . .
C2 C 0.4994(3) 1.1059(5) 0.26617(17) 0.0325(8) Uani 1 1 d . . .
H2A H 0.5349 1.1700 0.2306 0.039 Uiso 1 1 calc R . .
C3 C 0.5255(3) 0.9816(4) 0.37107(16) 0.0256(7) Uani 1 1 d . . .
H3 H 0.5805 0.9540 0.4111 0.031 Uiso 1 1 calc R . .
C4 C 0.3893(3) 0.9290(4) 0.36482(15) 0.0258(7) Uani 1 1 d . . .
C5 C 0.3770(3) 0.7637(4) 0.47314(16) 0.0246(7) Uani 1 1 d . . .
C6 C 0.2903(3) 0.6659(4) 0.51039(16) 0.0279(7) Uani 1 1 d . . .
H6 H 0.1948 0.6591 0.4984 0.033 Uiso 1 1 calc R . .
C7 C 0.3492(3) 0.5799(4) 0.56532(16) 0.0268(7) Uani 1 1 d . . .
H7 H 0.2939 0.5091 0.5909 0.032 Uiso 1 1 calc R . .
C8 C 0.4866(3) 0.5944(4) 0.58388(15) 0.0254(7) Uani 1 1 d . . .
H8 H 0.5273 0.5351 0.6219 0.031 Uiso 1 1 calc R . .
C9 C 0.5638(3) 0.6992(4) 0.54487(15) 0.0227(7) Uani 1 1 d . . .
C10 C 0.7976(3) 0.6757(4) 0.60501(15) 0.0244(7) Uani 1 1 d . . .
C11 C 0.9297(3) 0.7472(4) 0.60667(16) 0.0250(7) Uani 1 1 d . . .
H11 H 0.9495 0.8289 0.5736 0.030 Uiso 1 1 calc R . .
C12 C 0.9942(3) 0.5841(5) 0.69862(16) 0.0338(8) Uani 1 1 d . . .
H12 H 1.0598 0.5514 0.7338 0.041 Uiso 1 1 calc R . .
C13 C 0.8687(4) 0.5118(5) 0.69402(18) 0.0412(10) Uani 1 1 d . . .
H13 H 0.8517 0.4243 0.7250 0.049 Uiso 1 1 calc R . .
Cl1 Cl -0.09379(8) 0.80350(10) 0.40560(4) 0.02633(19) Uani 1 1 d . . .
O1 O 0.0260(2) 0.8647(3) 0.37519(12) 0.0375(6) Uani 1 1 d . . .
O2 O -0.0589(2) 0.6619(3) 0.44802(12) 0.0382(6) Uani 1 1 d . . .
O3 O -0.1486(2) 0.9352(3) 0.44697(11) 0.0330(6) Uani 1 1 d . . .
O4 O -0.1954(2) 0.7580(3) 0.35332(12) 0.0402(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N7 Ag N6 168.64(9) 3_776 . ?
C1 N1 C4 116.1(3) . . ?
C4 N2 C5 130.0(3) . . ?
C5 N3 C9 117.8(3) . . ?
C10 N4 C9 131.1(3) . . ?
C10 N5 C13 114.8(3) . . ?
C3 N6 C2 117.9(3) . . ?
C3 N6 Ag 117.4(2) . . ?
C2 N6 Ag 123.7(2) . . ?
C11 N7 C12 117.4(3) . . ?
C11 N7 Ag 119.8(2) . 3_776 ?
C12 N7 Ag 122.9(2) . 3_776 ?
N1 C1 C2 123.3(3) . . ?
N6 C2 C1 120.5(3) . . ?
N6 C3 C4 121.2(3) . . ?
N1 C4 N2 113.8(3) . . ?
N1 C4 C3 121.0(3) . . ?
N2 C4 C3 125.2(3) . . ?
N3 C5 C6 123.6(3) . . ?
N3 C5 N2 117.5(3) . . ?
C6 C5 N2 118.9(3) . . ?
C7 C6 C5 117.0(3) . . ?
C6 C7 C8 121.3(3) . . ?
C7 C8 C9 117.4(3) . . ?
N3 C9 N4 111.0(3) . . ?
N3 C9 C8 122.8(3) . . ?
N4 C9 C8 126.1(3) . . ?
N5 C10 N4 120.9(3) . . ?
N5 C10 C11 121.9(3) . . ?
N4 C10 C11 117.2(3) . . ?
N7 C11 C10 121.3(3) . . ?
N7 C12 C13 120.2(3) . . ?
C12 C13 N5 124.3(3) . . ?
O4 Cl1 O1 109.75(15) . . ?
O4 Cl1 O2 110.09(15) . . ?
O1 Cl1 O2 109.90(15) . . ?
O4 Cl1 O3 108.75(15) . . ?
O1 Cl1 O3 108.88(14) . . ?
O2 Cl1 O3 109.44(14) . . ?
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
Ag N7 2.140(3) 3_776 ?
Ag N6 2.148(3) . ?
N1 C1 1.337(4) . ?
N1 C4 1.347(4) . ?
N2 C4 1.377(4) . ?
N2 C5 1.399(4) . ?
N3 C5 1.330(4) . ?
N3 C9 1.350(4) . ?
N4 C10 1.373(4) . ?
N4 C9 1.390(4) . ?
N5 C10 1.327(4) . ?
N5 C13 1.356(4) . ?
N6 C3 1.331(4) . ?
N6 C2 1.339(4) . ?
N7 C11 1.321(4) . ?
N7 C12 1.354(4) . ?
N7 Ag 2.140(3) 3_776 ?
C1 C2 1.367(5) . ?
C3 C4 1.395(4) . ?
C5 C6 1.395(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.376(4) . ?
C8 C9 1.391(4) . ?
C10 C11 1.412(4) . ?
C12 C13 1.356(5) . ?
Cl1 O4 1.431(2) . ?
Cl1 O1 1.435(2) . ?
Cl1 O2 1.436(2) . ?
Cl1 O3 1.455(2) . ?
