#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205510.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_7205510
loop_
_publ_author_name
'Fenton, Hazel'
'Tidmarsh, Ian S.'
'Ward, Michael D.'
_publ_section_title
;
 Luminescent silver(i) coordination networks based on
 bis-(3,5-dimethylpyrazolyl)naphthalene ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1432
_journal_paper_doi               10.1039/c0ce00690d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C22 H24 Ag N5 O3'
_chemical_formula_weight         514.33
_chemical_name_systematic
;
?
;
_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                 132.487(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0936(9)
_cell_length_b                   7.9450(3)
_cell_length_c                   15.8799(7)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.471
_cell_measurement_theta_min      2.3955
_cell_volume                     2148.59(18)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19168
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.074
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0248
_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)+(0.0326P)²+4.3725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                2421
_reflns_number_total             2464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00690D.TXT
_cod_data_source_block           imw1169c2c
_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 
;
_cod_original_cell_volume        2148.59(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205510
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.0000 0.34831(3) 0.2500 0.02484(8) Uani 1 2 d S . .
N11 N 0.95073(9) 0.1929(2) 0.03103(13) 0.0192(3) Uani 1 1 d . . .
N12 N 1.01205(9) 0.2704(2) 0.13072(12) 0.0194(3) Uani 1 1 d . . .
C13 C 1.06006(10) 0.3219(2) 0.11660(15) 0.0190(3) Uani 1 1 d . . .
C14 C 1.02879(10) 0.2782(2) 0.00693(15) 0.0208(3) Uani 1 1 d . . .
H14 H 1.0513 0.3000 -0.0245 0.025 Uiso 1 1 calc R . .
C15 C 0.95859(10) 0.1972(2) -0.04583(15) 0.0202(3) Uani 1 1 d . . .
C16 C 1.13555(11) 0.4065(3) 0.21290(16) 0.0248(4) Uani 1 1 d . . .
H16A H 1.1312 0.4569 0.2648 0.037 Uiso 1 1 calc R . .
H16B H 1.1469 0.4947 0.1826 0.037 Uiso 1 1 calc R . .
H16C H 1.1781 0.3235 0.2545 0.037 Uiso 1 1 calc R . .
C17 C 0.89793(12) 0.1260(3) -0.16335(16) 0.0262(4) Uani 1 1 d . . .
H17A H 0.8970 0.0031 -0.1588 0.039 Uiso 1 1 calc R . .
H17B H 0.9108 0.1563 -0.2090 0.039 Uiso 1 1 calc R . .
H17C H 0.8463 0.1717 -0.1994 0.039 Uiso 1 1 calc R . .
C18 C 0.88939(11) 0.1164(2) 0.02184(16) 0.0213(3) Uani 1 1 d . . .
H18A H 0.9140 0.0532 0.0928 0.026 Uiso 1 1 calc R . .
H18B H 0.8598 0.0350 -0.0422 0.026 Uiso 1 1 calc R . .
C21 C 0.77777(9) 0.1908(2) 0.01124(14) 0.0165(3) Uani 1 1 d . . .
C22 C 0.83257(10) 0.2443(2) 0.00227(14) 0.0175(3) Uani 1 1 d . . .
C23 C 0.83199(10) 0.4082(2) -0.02519(15) 0.0207(3) Uani 1 1 d . . .
H23 H 0.8692 0.4439 -0.0295 0.025 Uiso 1 1 calc R . .
C24 C 0.77719(10) 0.5248(2) -0.04718(15) 0.0216(3) Uani 1 1 d . . .
H24 H 0.7779 0.6377 -0.0662 0.026 Uiso 1 1 calc R . .
C25 C 0.72306(10) 0.4774(2) -0.04142(15) 0.0192(3) Uani 1 1 d . . .
H25 H 0.6859 0.5568 -0.0576 0.023 Uiso 1 1 calc R . .
N1 N 1.0000 0.7296(3) 0.2500 0.0229(4) Uani 1 2 d S . .
O1 O 1.06302(9) 0.6506(2) 0.32071(14) 0.0343(4) Uani 1 1 d . . .
O2 O 1.0000 0.8861(3) 0.2500 0.0341(5) 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 0.0033 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'
Ag Ag -0.8971 1.1015 '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'
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
N12 Ag1 N12 147.02(8) 2_755 . ?
C15 N11 N12 111.70(14) . . ?
C15 N11 C18 129.47(16) . . ?
N12 N11 C18 118.81(14) . . ?
C13 N12 N11 105.79(14) . . ?
C13 N12 Ag1 131.77(13) . . ?
N11 N12 Ag1 119.62(11) . . ?
N12 C13 C14 110.02(16) . . ?
N12 C13 C16 119.58(16) . . ?
C14 C13 C16 130.36(16) . . ?
C15 C14 C13 106.07(16) . . ?
C15 C14 H14 127.0 . . ?
C13 C14 H14 127.0 . . ?
N11 C15 C14 106.41(16) . . ?
N11 C15 C17 122.31(17) . . ?
C14 C15 C17 131.28(17) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C18 C22 112.90(15) . . ?
N11 C18 H18A 109.0 . . ?
C22 C18 H18A 109.0 . . ?
N11 C18 H18B 109.0 . . ?
C22 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C25 C21 C21 119.22(19) 7_655 7_655 ?
C25 C21 C22 121.75(16) 7_655 . ?
C21 C21 C22 119.0(2) 7_655 . ?
C23 C22 C21 119.65(16) . . ?
C23 C22 C18 121.55(15) . . ?
C21 C22 C18 118.80(16) . . ?
C22 C23 C24 121.19(16) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.76(17) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C21 120.13(16) . 7_655 ?
C24 C25 H25 119.9 . . ?
C21 C25 H25 119.9 7_655 . ?
O2 N1 O1 120.13(12) . 2_755 ?
O2 N1 O1 120.13(12) . . ?
O1 N1 O1 119.7(2) 2_755 . ?
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
Ag1 N12 2.1819(14) 2_755 ?
Ag1 N12 2.1819(14) . ?
N11 C15 1.350(2) . ?
N11 N12 1.364(2) . ?
N11 C18 1.456(2) . ?
N12 C13 1.335(2) . ?
C13 C14 1.406(2) . ?
C13 C16 1.493(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C17 1.495(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C22 1.517(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C25 1.424(2) 7_655 ?
C21 C21 1.428(3) 7_655 ?
C21 C22 1.430(2) . ?
C22 C23 1.371(3) . ?
C23 C24 1.408(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(2) . ?
C24 H24 0.9500 . ?
C25 C21 1.424(2) 7_655 ?
C25 H25 0.9500 . ?
N1 O2 1.243(3) . ?
N1 O1 1.2513(19) 2_755 ?
N1 O1 1.2513(19) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N11 N12 C13 -1.0(2) . . . . ?
C18 N11 N12 C13 177.48(15) . . . . ?
C15 N11 N12 Ag1 162.13(12) . . . . ?
C18 N11 N12 Ag1 -19.4(2) . . . . ?
N12 Ag1 N12 C13 -133.85(16) 2_755 . . . ?
N12 Ag1 N12 N11 68.13(12) 2_755 . . . ?
N11 N12 C13 C14 0.5(2) . . . . ?
Ag1 N12 C13 C14 -159.75(13) . . . . ?
N11 N12 C13 C16 -177.55(16) . . . . ?
Ag1 N12 C13 C16 22.2(3) . . . . ?
N12 C13 C14 C15 0.2(2) . . . . ?
C16 C13 C14 C15 177.92(19) . . . . ?
N12 N11 C15 C14 1.1(2) . . . . ?
C18 N11 C15 C14 -177.17(17) . . . . ?
N12 N11 C15 C17 -177.95(17) . . . . ?
C18 N11 C15 C17 3.8(3) . . . . ?
C13 C14 C15 N11 -0.8(2) . . . . ?
C13 C14 C15 C17 178.19(19) . . . . ?
C15 N11 C18 C22 -104.4(2) . . . . ?
N12 N11 C18 C22 77.4(2) . . . . ?
C25 C21 C22 C23 -178.91(16) 7_655 . . . ?
C21 C21 C22 C23 1.4(3) 7_655 . . . ?
C25 C21 C22 C18 2.0(2) 7_655 . . . ?
C21 C21 C22 C18 -177.71(18) 7_655 . . . ?
N11 C18 C22 C23 11.6(2) . . . . ?
N11 C18 C22 C21 -169.33(15) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C18 C22 C23 C24 177.72(17) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C21 1.0(3) . . . 7_655 ?
