#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:41:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179389 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/86/4328614.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_4328614
loop_
_publ_author_name
'Rylee B. Thomas'
'Philip A. Smith'
'Ayesha Jaleel'
'Paul Vogel'
'Carlos Crawford'
'Zerihun Assefa'
'Richard E. Sykora'
_publ_contact_author_address
;University of South Alabama
Department of Chemistry
Chemistry Building, Room 223
Mobile  AL  36688-0002
;
_publ_contact_author_email       rsykora@jaguar1.usouthal.edu
_publ_contact_author_fax         1(251)4607359
_publ_contact_author_name        'Richard E. Sykora'
_publ_contact_author_phone       1(251)4607422
_publ_section_title
;
 Synthesis, Structural, and Photoluminescence Studies of
 Gd(terpy)(H2O)(NO3)2M(CN)2 (M = Au, Ag) Complexes: Multiple Emissions
 from Intra- and Intermolecular Excimers and Exciplexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3399
_journal_page_last               3408
_journal_paper_doi               10.1021/ic2014495
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C17 H13 Ag Gd N7 O7'
_chemical_formula_sum            'C17 H13 Ag Gd N7 O7'
_chemical_formula_weight         692.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.640(2)
_cell_angle_beta                 78.914(2)
_cell_angle_gamma                88.880(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5255(2)
_cell_length_b                   10.0389(3)
_cell_length_c                   15.2144(4)
_cell_measurement_reflns_used    12598
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.6226
_cell_measurement_theta_min      3.3307
_cell_volume                     1087.08(5)
_computing_cell_refinement
'CrysAlisPro Oxford Diffraction (2009)'
_computing_data_collection
'CrysAlisPro Oxford Diffraction (2009)'
_computing_data_reduction
'CrysAlisPro Oxford Diffraction (2009)'
_computing_molecular_graphics    'Sheldrick (2008)'
_computing_structure_refinement  'Sheldrick (2008)'
_computing_structure_solution    'Sheldrick (2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16718
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_description       prism
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00061(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0153
_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)+(0.0218P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                3737
_reflns_number_total             4117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2014495_si_002_1.cif
_cod_data_source_block           GdAg
_cod_database_code               4328614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Gd1 Gd 0.316871(15) 0.378060(11) 0.262562(8) 0.02834(5) Uani 1 1 d .
Ag1 Ag 0.36125(3) 0.14845(2) -0.036227(15) 0.05720(7) Uani 1 1 d .
C1 C 0.2295(4) 0.5940(3) 0.06292(19) 0.0556(8) Uani 1 1 d .
H1 H 0.2696 0.5166 0.0431 0.067 Uiso 1 1 calc R
C2 C 0.1761(4) 0.7052(3) -0.00067(19) 0.0574(8) Uani 1 1 d .
H2 H 0.1795 0.7028 -0.0617 0.069 Uiso 1 1 calc R
C3 C 0.1188(4) 0.8174(3) 0.0280(2) 0.0554(7) Uani 1 1 d .
H3 H 0.0798 0.8934 -0.0129 0.066 Uiso 1 1 calc R
C4 C 0.1183(4) 0.8188(3) 0.1175(2) 0.0520(7) Uani 1 1 d .
H4 H 0.0806 0.8965 0.1374 0.062 Uiso 1 1 calc R
C5 C 0.1739(3) 0.7046(2) 0.17886(17) 0.0363(5) Uani 1 1 d .
C6 C 0.1801(3) 0.7011(2) 0.27574(17) 0.0357(5) Uani 1 1 d .
C7 C 0.1550(4) 0.8180(3) 0.3088(2) 0.0504(7) Uani 1 1 d .
H7 H 0.1325 0.9022 0.2696 0.061 Uiso 1 1 calc R
C8 C 0.1635(4) 0.8085(3) 0.3991(2) 0.0541(7) Uani 1 1 d .
H8 H 0.1457 0.8859 0.4220 0.065 Uiso 1 1 calc R
C9 C 0.1985(4) 0.6842(3) 0.45538(19) 0.0465(6) Uani 1 1 d .
H9 H 0.2053 0.6764 0.5169 0.056 Uiso 1 1 calc R
C10 C 0.2237(3) 0.5703(2) 0.42013(16) 0.0326(5) Uani 1 1 d .
C11 C 0.2636(3) 0.4335(2) 0.47872(16) 0.0319(5) Uani 1 1 d .
C12 C 0.2644(3) 0.4109(3) 0.57209(17) 0.0434(6) Uani 1 1 d .
H12 H 0.2387 0.4822 0.6006 0.052 Uiso 1 1 calc R
C13 C 0.3034(4) 0.2823(3) 0.62288(18) 0.0508(7) Uani 1 1 d .
H13 H 0.3060 0.2663 0.6857 0.061 Uiso 1 1 calc R
C14 C 0.3383(4) 0.1786(3) 0.57994(19) 0.0501(7) Uani 1 1 d .
H14 H 0.3646 0.0907 0.6128 0.060 Uiso 1 1 calc R
C15 C 0.3335(4) 0.2074(2) 0.48703(18) 0.0436(6) Uani 1 1 d .
H15 H 0.3557 0.1361 0.4582 0.052 Uiso 1 1 calc R
C16 C 0.3047(4) 0.2239(3) 0.0783(2) 0.0537(7) Uani 1 1 d .
C17 C 0.4015(4) 0.0653(3) -0.1469(2) 0.0540(7) Uani 1 1 d .
N1 N 0.2267(3) 0.5916(2) 0.15110(14) 0.0401(5) Uani 1 1 d .
N2 N 0.2146(2) 0.57861(17) 0.33130(13) 0.0298(4) Uani 1 1 d .
N3 N 0.2989(3) 0.33111(18) 0.43567(13) 0.0350(4) Uani 1 1 d .
N4 N 0.2804(4) 0.2703(2) 0.13993(17) 0.0576(6) Uani 1 1 d .
N5 N 0.4158(4) 0.0110(2) -0.20426(18) 0.0692(8) Uani 1 1 d .
N6 N -0.0182(3) 0.2122(2) 0.33791(15) 0.0432(5) Uani 1 1 d .
N7 N 0.6639(3) 0.5186(2) 0.19060(19) 0.0530(6) Uani 1 1 d .
O1 O 0.1324(2) 0.15707(16) 0.34022(13) 0.0479(5) Uani 1 1 d .
O2 O -0.0172(2) 0.34100(16) 0.30415(13) 0.0480(5) Uani 1 1 d .
O3 O -0.1614(3) 0.1443(2) 0.36946(17) 0.0719(6) Uani 1 1 d .
O4 O 0.5832(2) 0.49707(19) 0.27460(14) 0.0526(5) Uani 1 1 d .
O5 O 0.5850(3) 0.4700(2) 0.13974(13) 0.0639(6) Uani 1 1 d .
O6 O 0.8061(3) 0.5822(3) 0.1626(2) 0.0970(9) Uani 1 1 d .
O7 O 0.5279(2) 0.19794(18) 0.28709(13) 0.0493(5) Uani 1 1 d .
H7A H 0.5411 0.1319 0.2614 0.074 Uiso 1 1 d .
H7B H 0.6226 0.2026 0.3090 0.074 Uiso 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'
Gd Gd -0.1653 3.9035 '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_3
O7 Gd1 O4 77.07(6) .
O7 Gd1 N4 80.18(7) .
O4 Gd1 N4 127.55(8) .
O7 Gd1 O5 76.72(7) .
O4 Gd1 O5 51.83(7) .
N4 Gd1 O5 77.24(8) .
O7 Gd1 O2 124.28(6) .
O4 Gd1 O2 148.40(6) .
N4 Gd1 O2 82.07(8) .
O5 Gd1 O2 147.34(7) .
O7 Gd1 O1 73.54(6) .
O4 Gd1 O1 140.06(6) .
N4 Gd1 O1 72.93(8) .
O5 Gd1 O1 140.72(7) .
O2 Gd1 O1 50.77(5) .
O7 Gd1 N3 79.52(6) .
O4 Gd1 N3 76.28(7) .
N4 Gd1 N3 143.44(7) .
O5 Gd1 N3 126.31(7) .
O2 Gd1 N3 84.71(6) .
O1 Gd1 N3 72.30(6) .
O7 Gd1 N1 146.67(7) .
O4 Gd1 N1 91.42(7) .
N4 Gd1 N1 82.64(7) .
O5 Gd1 N1 71.73(7) .
O2 Gd1 N1 80.84(6) .
O1 Gd1 N1 127.53(6) .
N3 Gd1 N1 128.50(6) .
O7 Gd1 N2 136.69(6) .
O4 Gd1 N2 71.80(6) .
N4 Gd1 N2 143.05(7) .
O5 Gd1 N2 105.10(7) .
O2 Gd1 N2 77.31(6) .
O1 Gd1 N2 114.12(6) .
N3 Gd1 N2 64.51(6) .
N1 Gd1 N2 64.13(6) .
O7 Gd1 N7 75.99(6) .
O4 Gd1 N7 25.99(7) .
N4 Gd1 N7 102.54(9) .
O5 Gd1 N7 25.85(7) .
O2 Gd1 N7 159.71(6) .
O1 Gd1 N7 149.52(6) .
N3 Gd1 N7 101.60(7) .
N1 Gd1 N7 80.20(7) .
N2 Gd1 N7 87.95(6) .
O7 Gd1 N6 98.89(6) .
O4 Gd1 N6 154.03(7) .
N4 Gd1 N6 75.76(8) .
O5 Gd1 N6 152.99(7) .
O2 Gd1 N6 25.39(5) .
O1 Gd1 N6 25.39(5) .
N3 Gd1 N6 77.75(6) .
N1 Gd1 N6 104.26(6) .
N2 Gd1 N6 96.30(6) .
N7 Gd1 N6 174.85(6) .
C17 Ag1 C16 176.06(12) .
C17 Ag1 Ag1 76.93(8) 2_655
C16 Ag1 Ag1 103.25(8) 2_655
N1 C1 C2 123.5(3) .
N1 C1 H1 118.3 .
C2 C1 H1 118.3 .
C3 C2 C1 118.2(3) .
C3 C2 H2 120.9 .
C1 C2 H2 120.9 .
C2 C3 C4 119.5(3) .
C2 C3 H3 120.2 .
C4 C3 H3 120.2 .
C3 C4 C5 120.3(3) .
C3 C4 H4 119.9 .
C5 C4 H4 119.9 .
N1 C5 C4 120.3(2) .
N1 C5 C6 117.0(2) .
C4 C5 C6 122.7(2) .
N2 C6 C7 120.9(2) .
N2 C6 C5 116.7(2) .
C7 C6 C5 122.3(2) .
C8 C7 C6 119.7(2) .
C8 C7 H7 120.2 .
C6 C7 H7 120.2 .
C7 C8 C9 119.4(2) .
C7 C8 H8 120.3 .
C9 C8 H8 120.3 .
C8 C9 C10 119.5(3) .
C8 C9 H9 120.3 .
C10 C9 H9 120.3 .
N2 C10 C9 121.5(2) .
N2 C10 C11 117.24(19) .
C9 C10 C11 121.2(2) .
N3 C11 C12 121.4(2) .
N3 C11 C10 116.5(2) .
C12 C11 C10 122.2(2) .
C13 C12 C11 119.7(2) .
C13 C12 H12 120.2 .
C11 C12 H12 120.2 .
C14 C13 C12 119.2(2) .
C14 C13 H13 120.4 .
C12 C13 H13 120.4 .
C13 C14 C15 118.3(2) .
C13 C14 H14 120.8 .
C15 C14 H14 120.8 .
N3 C15 C14 123.9(2) .
N3 C15 H15 118.0 .
C14 C15 H15 118.0 .
N4 C16 Ag1 176.6(3) .
N5 C17 Ag1 174.9(3) .
C1 N1 C5 118.2(2) .
C1 N1 Gd1 120.52(17) .
C5 N1 Gd1 121.27(16) .
C10 N2 C6 119.04(19) .
C10 N2 Gd1 119.87(14) .
C6 N2 Gd1 120.18(15) .
C15 N3 C11 117.5(2) .
C15 N3 Gd1 121.47(15) .
C11 N3 Gd1 120.94(14) .
C16 N4 Gd1 164.6(3) .
O3 N6 O1 121.7(2) .
O3 N6 O2 121.1(2) .
O1 N6 O2 117.2(2) .
O3 N6 Gd1 178.87(18) .
O1 N6 Gd1 59.45(11) .
O2 N6 Gd1 57.77(11) .
O6 N7 O5 123.0(3) .
O6 N7 O4 121.2(3) .
O5 N7 O4 115.7(2) .
O6 N7 Gd1 176.8(2) .
O5 N7 Gd1 59.24(13) .
O4 N7 Gd1 56.55(12) .
N6 O1 Gd1 95.16(13) .
N6 O2 Gd1 96.85(13) .
N7 O4 Gd1 97.46(15) .
N7 O5 Gd1 94.91(15) .
Gd1 O7 H7A 126.1 .
Gd1 O7 H7B 124.4 .
H7A O7 H7B 107.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O7 2.3854(16) .
Gd1 O4 2.4145(17) .
Gd1 N4 2.451(2) .
Gd1 O5 2.4748(19) .
Gd1 O2 2.4820(17) .
Gd1 O1 2.5192(17) .
Gd1 N3 2.5268(19) .
Gd1 N1 2.5280(19) .
Gd1 N2 2.5465(17) .
Gd1 N7 2.869(2) .
Gd1 N6 2.913(2) .
Ag1 C17 2.040(3) .
Ag1 C16 2.047(3) .
Ag1 Ag1 3.6553(5) 2_655
C1 N1 1.331(3) .
C1 C2 1.380(4) .
C1 H1 0.9300 .
C2 C3 1.346(4) .
C2 H2 0.9300 .
C3 C4 1.364(4) .
C3 H3 0.9300 .
C4 C5 1.388(3) .
C4 H4 0.9300 .
C5 N1 1.340(3) .
C5 C6 1.475(4) .
C6 N2 1.347(3) .
C6 C7 1.390(3) .
C7 C8 1.365(4) .
C7 H7 0.9300 .
C8 C9 1.367(4) .
C8 H8 0.9300 .
C9 C10 1.382(3) .
C9 H9 0.9300 .
C10 N2 1.347(3) .
C10 C11 1.486(3) .
C11 N3 1.355(3) .
C11 C12 1.379(3) .
C12 C13 1.376(3) .
C12 H12 0.9300 .
C13 C14 1.365(4) .
C13 H13 0.9300 .
C14 C15 1.373(4) .
C14 H14 0.9300 .
C15 N3 1.332(3) .
C15 H15 0.9300 .
C16 N4 1.137(4) .
C17 N5 1.133(3) .
N6 O3 1.230(3) .
N6 O1 1.254(3) .
N6 O2 1.258(2) .
N7 O6 1.201(3) .
N7 O5 1.256(3) .
N7 O4 1.268(3) .
O7 H7A 0.8500 .
O7 H7B 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A N5 0.85 1.86 2.707(3) 176.7 2_655
O7 H7B O3 0.85 2.02 2.837(3) 160.7 1_655
