#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/81/4508186.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_4508186
loop_
_publ_author_name
'Zhang, Zhe'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Kan, Wei-Qiu'
'Yang, Jin'
_publ_section_title
;
 A Series of Coordination Polymers Constructed from a Multidentate N-Donor
 Ligand and Varied Carboxylate Anions: Syntheses, Structures, and
 Luminescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4338
_journal_paper_doi               10.1021/cg400680r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C24 H24 Ag2 N20 O6'
_chemical_formula_sum            'C24 H24 Ag2 N20 O6'
_chemical_formula_weight         904.37
_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                 120.024(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.9690(12)
_cell_length_b                   8.3600(3)
_cell_length_c                   17.3060(9)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1153
_cell_measurement_theta_min      3.1490
_cell_volume                     3127.7(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5709
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.8675
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0373
_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)+(0.0493P)²+5.7720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2383
_reflns_number_total             2850
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg400680r_si_002.cif
_cod_data_source_block           Compound-10
_cod_original_cell_volume        3127.7(2)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4508186
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
Ag1 Ag 0.21101(16) 0.4790(7) 0.5878(2) 0.0332(4) Uani 0.50 1 d P
Ag1A Ag 0.21270(18) 0.5003(7) 0.5911(3) 0.0513(13) Uani 0.50 1 d P
C1 C 0.00692(15) 0.9483(4) 0.4294(2) 0.0246(7) Uani 1 1 d .
C2 C -0.03422(15) 0.8688(4) 0.4483(2) 0.0245(7) Uani 1 1 d .
C3 C -0.04096(15) 0.9195(4) 0.5200(2) 0.0251(7) Uani 1 1 d .
C4 C 0.01709(16) 0.8908(4) 0.3553(2) 0.0288(8) Uani 1 1 d .
H4A H -0.0219 0.8568 0.3049 0.035 Uiso 1 1 calc R
H4B H 0.0333 0.9774 0.3358 0.035 Uiso 1 1 calc R
C5 C 0.08910(17) 0.6810(4) 0.4645(2) 0.0357(9) Uani 1 1 d .
H5 H 0.0836 0.7040 0.5126 0.043 Uiso 1 1 calc R
C6 C 0.1185(2) 0.5818(5) 0.3815(3) 0.0465(10) Uani 1 1 d .
H6 H 0.1391 0.5162 0.3615 0.056 Uiso 1 1 calc R
C7 C -0.07147(16) 0.7276(4) 0.3908(2) 0.0304(8) Uani 1 1 d .
H7A H -0.0530 0.6895 0.3565 0.037 Uiso 1 1 calc R
H7B H -0.0702 0.6410 0.4289 0.037 Uiso 1 1 calc R
C8 C -0.15820(17) 0.8813(5) 0.2648(3) 0.0377(9) Uani 1 1 d .
H8 H -0.1335 0.9488 0.2531 0.045 Uiso 1 1 calc R
C9 C -0.23356(19) 0.7692(6) 0.2618(3) 0.0521(12) Uani 1 1 d .
H9 H -0.2741 0.7430 0.2450 0.062 Uiso 1 1 calc R
C10 C -0.08063(17) 0.8241(4) 0.5464(3) 0.0333(8) Uani 1 1 d .
H10A H -0.0911 0.7230 0.5147 0.040 Uiso 1 1 calc R
H10B H -0.0567 0.8006 0.6097 0.040 Uiso 1 1 calc R
C11 C -0.16981(19) 0.8821(5) 0.5695(3) 0.0465(10) Uani 1 1 d .
H11 H -0.1571 0.8180 0.6196 0.056 Uiso 1 1 calc R
C12 C -0.2194(2) 1.0372(6) 0.4618(3) 0.0538(12) Uani 1 1 d .
H12 H -0.2501 1.1061 0.4221 0.065 Uiso 1 1 calc R
N1 N 0.12586(15) 0.5692(4) 0.4641(2) 0.0383(7) Uani 1 1 d .
N2 N 0.06104(13) 0.7562(3) 0.38718(18) 0.0298(7) Uani 1 1 d .
N3 N 0.07988(16) 0.6937(4) 0.3319(2) 0.0458(9) Uani 1 1 d .
N4 N -0.21890(14) 0.8810(4) 0.2196(2) 0.0403(8) Uani 1 1 d .
N5 N -0.13670(13) 0.7733(3) 0.32907(19) 0.0309(7) Uani 1 1 d .
N6 N -0.18565(15) 0.7007(4) 0.3287(2) 0.0494(9) Uani 1 1 d .
N7 N -0.22221(17) 0.9631(5) 0.5295(3) 0.0520(10) Uani 1 1 d .
N8 N -0.13785(14) 0.9049(4) 0.5281(2) 0.0332(7) Uani 1 1 d .
N9 N -0.16979(18) 1.0034(4) 0.4569(3) 0.0506(10) Uani 1 1 d .
N10 N -0.0786(2) 1.2887(5) 0.3037(3) 0.0599(11) Uani 1 1 d .
O1 O -0.06202(18) 1.1855(5) 0.2705(2) 0.0741(10) Uani 1 1 d .
O2 O -0.1340(2) 1.3270(8) 0.2586(5) 0.146(2) Uani 1 1 d .
O3 O -0.0434(2) 1.3603(5) 0.3724(3) 0.1056(16) 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'
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
N1 Ag1 N7 98.37(16) . 3_545
N1 Ag1 N4 129.5(3) . 8_566
N7 Ag1 N4 95.73(18) 3_545 8_566
N1 Ag1 N6 112.06(18) . 5_566
N7 Ag1 N6 133.5(3) 3_545 5_566
N4 Ag1 N6 91.17(16) 8_566 5_566
N4 Ag1A N1 137.3(3) 8_566 .
N4 Ag1A N7 98.6(2) 8_566 3_545
N1 Ag1A N7 97.83(18) . 3_545
N4 Ag1A N6 91.77(17) 8_566 5_566
N1 Ag1A N6 108.7(2) . 5_566
N7 Ag1A N6 127.1(3) 3_545 5_566
C2 C1 C3 121.2(3) . 5_576
C2 C1 C4 120.4(3) . .
C3 C1 C4 118.4(3) 5_576 .
C1 C2 C3 119.6(3) . .
C1 C2 C7 119.8(3) . .
C3 C2 C7 120.6(3) . .
C2 C3 C1 119.2(3) . 5_576
C2 C3 C10 119.8(3) . .
C1 C3 C10 120.8(3) 5_576 .
N2 C4 C1 109.7(3) . .
N2 C4 H4A 109.7 . .
C1 C4 H4A 109.7 . .
N2 C4 H4B 109.7 . .
C1 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
N1 C5 N2 110.6(3) . .
N1 C5 H5 124.7 . .
N2 C5 H5 124.7 . .
N3 C6 N1 114.6(3) . .
N3 C6 H6 122.7 . .
N1 C6 H6 122.7 . .
N5 C7 C2 111.2(3) . .
N5 C7 H7A 109.4 . .
C2 C7 H7A 109.4 . .
N5 C7 H7B 109.4 . .
C2 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N4 C8 N5 111.3(3) . .
N4 C8 H8 124.4 . .
N5 C8 H8 124.4 . .
N6 C9 N4 114.0(4) . .
N6 C9 H9 123.0 . .
N4 C9 H9 123.0 . .
N8 C10 C3 114.0(3) . .
N8 C10 H10A 108.7 . .
C3 C10 H10A 108.7 . .
N8 C10 H10B 108.7 . .
C3 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
N7 C11 N8 110.5(4) . .
N7 C11 H11 124.8 . .
N8 C11 H11 124.8 . .
N9 C12 N7 114.5(4) . .
N9 C12 H12 122.7 . .
N7 C12 H12 122.7 . .
C5 N1 C6 103.0(3) . .
C5 N1 Ag1A 120.7(3) . .
C6 N1 Ag1A 127.4(3) . .
C5 N1 Ag1 124.1(3) . .
C6 N1 Ag1 126.4(3) . .
C5 N2 N3 109.5(3) . .
C5 N2 C4 131.5(3) . .
N3 N2 C4 119.0(3) . .
C6 N3 N2 102.3(3) . .
C8 N4 C9 103.0(3) . .
C8 N4 Ag1A 132.0(3) . 8_465
C9 N4 Ag1A 124.5(3) . 8_465
C8 N4 Ag1 130.4(3) . 8_465
C9 N4 Ag1 126.5(3) . 8_465
C8 N5 N6 108.4(3) . .
C8 N5 C7 128.3(3) . .
N6 N5 C7 123.3(3) . .
C9 N6 N5 103.3(3) . .
C9 N6 Ag1 114.2(3) . 5_566
N5 N6 Ag1 142.1(3) . 5_566
C9 N6 Ag1A 114.0(3) . 5_566
N5 N6 Ag1A 142.6(3) . 5_566
C11 N7 C12 102.7(3) . .
C11 N7 Ag1 122.4(3) . 3_455
C12 N7 Ag1 134.4(3) . 3_455
C11 N7 Ag1A 123.7(3) . 3_455
C12 N7 Ag1A 132.2(3) . 3_455
C11 N8 N9 109.8(3) . .
C11 N8 C10 127.0(3) . .
N9 N8 C10 122.8(3) . .
C12 N9 N8 102.4(3) . .
O1 N10 O3 123.8(5) . .
O1 N10 O2 114.8(5) . .
O3 N10 O2 121.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.262(5) .
Ag1 N7 2.345(4) 3_545
Ag1 N4 2.375(6) 8_566
Ag1 N6 2.379(5) 5_566
Ag1A N4 2.246(6) 8_566
Ag1A N1 2.258(5) .
Ag1A N7 2.368(5) 3_545
Ag1A N6 2.479(5) 5_566
C1 C2 1.393(5) .
C1 C3 1.402(5) 5_576
C1 C4 1.505(4) .
C2 C3 1.399(4) .
C2 C7 1.524(4) .
C3 C1 1.402(5) 5_576
C3 C10 1.510(5) .
C4 N2 1.473(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N1 1.312(5) .
C5 N2 1.319(4) .
C5 H5 0.9300 .
C6 N3 1.309(5) .
C6 N1 1.350(5) .
C6 H6 0.9300 .
C7 N5 1.483(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N4 1.312(5) .
C8 N5 1.320(5) .
C8 H8 0.9300 .
C9 N6 1.309(5) .
C9 N4 1.345(5) .
C9 H9 0.9300 .
C10 N8 1.465(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N7 1.320(5) .
C11 N8 1.326(5) .
C11 H11 0.9300 .
C12 N9 1.314(6) .
C12 N7 1.358(6) .
C12 H12 0.9300 .
N2 N3 1.364(4) .
N4 Ag1A 2.246(6) 8_465
N4 Ag1 2.375(6) 8_465
N5 N6 1.362(4) .
N6 Ag1 2.379(5) 5_566
N6 Ag1A 2.479(5) 5_566
N7 Ag1 2.345(4) 3_455
N7 Ag1A 2.368(5) 3_455
N8 N9 1.360(5) .
N10 O1 1.218(5) .
N10 O3 1.224(6) .
N10 O2 1.242(6) .
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_4
C3 C1 C2 C3 -1.2(5) 5_576 .
C4 C1 C2 C3 177.1(3) . .
C3 C1 C2 C7 178.7(3) 5_576 .
C4 C1 C2 C7 -2.9(5) . .
C1 C2 C3 C1 1.2(5) . 5_576
C7 C2 C3 C1 -178.8(3) . 5_576
C1 C2 C3 C10 -174.0(3) . .
C7 C2 C3 C10 6.1(5) . .
C2 C1 C4 N2 -81.2(4) . .
C3 C1 C4 N2 97.2(4) 5_576 .
C1 C2 C7 N5 -104.4(3) . .
C3 C2 C7 N5 75.6(4) . .
C2 C3 C10 N8 -110.9(4) . .
C1 C3 C10 N8 74.0(4) 5_576 .
N2 C5 N1 C6 0.2(4) . .
N2 C5 N1 Ag1A 149.6(3) . .
N2 C5 N1 Ag1 153.3(3) . .
N3 C6 N1 C5 0.2(5) . .
N3 C6 N1 Ag1A -146.4(4) . .
N3 C6 N1 Ag1 -152.1(4) . .
N4 Ag1A N1 C5 -29.5(5) 8_566 .
N7 Ag1A N1 C5 -141.4(3) 3_545 .
N6 Ag1A N1 C5 85.0(4) 5_566 .
N4 Ag1A N1 C6 111.8(4) 8_566 .
N7 Ag1A N1 C6 0.0(5) 3_545 .
N6 Ag1A N1 C6 -133.6(4) 5_566 .
N4 Ag1A N1 Ag1 -168(2) 8_566 .
N7 Ag1A N1 Ag1 80.3(18) 3_545 .
N6 Ag1A N1 Ag1 -53.3(17) 5_566 .
N7 Ag1 N1 C5 -138.2(3) 3_545 .
N4 Ag1 N1 C5 -33.6(4) 8_566 .
N6 Ag1 N1 C5 77.7(4) 5_566 .
N7 Ag1 N1 C6 8.6(5) 3_545 .
N4 Ag1 N1 C6 113.2(4) 8_566 .
N6 Ag1 N1 C6 -135.5(4) 5_566 .
N7 Ag1 N1 Ag1A -94.5(18) 3_545 .
N4 Ag1 N1 Ag1A 10.1(17) 8_566 .
N6 Ag1 N1 Ag1A 121.4(19) 5_566 .
N1 C5 N2 N3 -0.5(5) . .
N1 C5 N2 C4 -178.5(3) . .
C1 C4 N2 C5 2.4(5) . .
C1 C4 N2 N3 -175.5(3) . .
N1 C6 N3 N2 -0.4(5) . .
C5 N2 N3 C6 0.5(4) . .
C4 N2 N3 C6 178.9(3) . .
N5 C8 N4 C9 1.8(4) . .
N5 C8 N4 Ag1A -169.4(3) . 8_465
N5 C8 N4 Ag1 -173.2(3) . 8_465
N6 C9 N4 C8 -1.0(5) . .
N6 C9 N4 Ag1A 171.1(3) . 8_465
N6 C9 N4 Ag1 174.4(3) . 8_465
N4 C8 N5 N6 -2.1(4) . .
N4 C8 N5 C7 175.3(3) . .
C2 C7 N5 C8 61.8(5) . .
C2 C7 N5 N6 -121.1(4) . .
N4 C9 N6 N5 -0.3(5) . .
N4 C9 N6 Ag1 174.5(3) . 5_566
N4 C9 N6 Ag1A 178.5(3) . 5_566
C8 N5 N6 C9 1.4(4) . .
C7 N5 N6 C9 -176.2(3) . .
C8 N5 N6 Ag1 -170.8(4) . 5_566
C7 N5 N6 Ag1 11.6(7) . 5_566
C8 N5 N6 Ag1A -176.8(4) . 5_566
C7 N5 N6 Ag1A 5.6(7) . 5_566
N8 C11 N7 C12 -0.5(5) . .
N8 C11 N7 Ag1 -173.8(3) . 3_455
N8 C11 N7 Ag1A -168.7(3) . 3_455
N9 C12 N7 C11 1.6(6) . .
N9 C12 N7 Ag1 173.6(4) . 3_455
N9 C12 N7 Ag1A 168.3(4) . 3_455
N7 C11 N8 N9 -0.7(5) . .
N7 C11 N8 C10 -173.5(4) . .
C3 C10 N8 C11 -154.4(4) . .
C3 C10 N8 N9 33.7(5) . .
N7 C12 N9 N8 -1.9(6) . .
C11 N8 N9 C12 1.6(5) . .
C10 N8 N9 C12 174.7(4) . .
