#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:29:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346828.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_4346828
loop_
_publ_author_name
'Yan, Zhi-Hao'
'Li, Xiao-Yu'
'Liu, Li-Wei'
'Yu, Si-Qi'
'Wang, Xing-Po'
'Sun, Di'
_publ_section_title
;
 Single-Crystal to Single-Crystal Phase Transition and Segmented
 Thermochromic Luminescence in a Dynamic 3D Interpenetrated Ag(I)
 Coordination Network.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1096
_journal_page_last               1101
_journal_paper_doi               10.1021/acs.inorgchem.5b02200
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C12 H8 Ag2 N2 O4, H2 O'
_chemical_formula_sum            'C12 H10 Ag2 N2 O5'
_chemical_formula_weight         477.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   7.1620(5)
_cell_length_b                   23.7651(15)
_cell_length_c                   30.7049(19)
_cell_measurement_temperature    148(2)
_cell_volume                     5226.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12056
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    3.020
_exptl_absorpt_correction_T_max  0.5189
_exptl_absorpt_correction_T_min  0.4643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0390
_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)+(0.0087P)²+73.8673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2218
_reflns_number_total             2315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02200_si_002.cif
_cod_data_source_block           p-148K
_cod_database_code               4346828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, 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 0.19536(6) 0.770039(18) 0.290749(14) 0.02677(14) Uani 1 1 d .
Ag2 Ag 0.53163(11) 0.44291(2) 0.484199(16) 0.0526(2) Uani 1 1 d .
O1 O 0.3451(6) 0.69591(16) 0.31410(13) 0.0291(10) Uani 1 1 d .
O2 O 0.4533(6) 0.66706(17) 0.24915(14) 0.0322(10) Uani 1 1 d .
O3 O 0.4822(7) 0.58797(18) 0.44675(13) 0.0333(10) Uani 1 1 d .
O4 O 0.6604(7) 0.51114(19) 0.44156(15) 0.0429(12) Uani 1 1 d .
N1 N 0.1075(7) 0.81238(19) 0.35755(15) 0.0241(10) Uani 1 1 d .
N2 N 0.0168(7) 0.8742(2) 0.43163(16) 0.0281(11) Uani 1 1 d .
C1 C -0.0011(9) 0.8582(2) 0.3554(2) 0.0274(13) Uani 1 1 d .
H1 H -0.0486 0.8702 0.3281 0.033 Uiso 1 1 calc R
C2 C -0.0450(8) 0.8883(2) 0.3927(2) 0.0279(13) Uani 1 1 d .
H2 H -0.1230 0.9204 0.3901 0.033 Uiso 1 1 calc R
C3 C 0.1228(9) 0.8282(2) 0.43352(19) 0.0294(14) Uani 1 1 d .
H3 H 0.1684 0.8161 0.4610 0.035 Uiso 1 1 calc R
C4 C 0.1685(9) 0.7976(2) 0.39699(19) 0.0277(13) Uani 1 1 d .
H4 H 0.2453 0.7652 0.3999 0.033 Uiso 1 1 calc R
C5 C 0.4347(8) 0.6637(2) 0.29000(19) 0.0242(12) Uani 1 1 d .
C6 C 0.5307(8) 0.6144(2) 0.31172(18) 0.0224(12) Uani 1 1 d .
C7 C 0.6402(8) 0.5770(2) 0.2878(2) 0.0272(13) Uani 1 1 d .
H7 H 0.6515 0.5812 0.2571 0.033 Uiso 1 1 calc R
C8 C 0.7324(9) 0.5336(3) 0.3088(2) 0.0311(14) Uani 1 1 d .
H8 H 0.8077 0.5082 0.2926 0.037 Uiso 1 1 calc R
C9 C 0.7152(8) 0.5272(2) 0.3527(2) 0.0288(13) Uani 1 1 d .
H9 H 0.7802 0.4975 0.3668 0.035 Uiso 1 1 calc R
C10 C 0.6049(8) 0.5632(2) 0.37750(19) 0.0245(12) Uani 1 1 d .
C11 C 0.5142(8) 0.6074(2) 0.35658(18) 0.0214(12) Uani 1 1 d .
H11 H 0.4406 0.6330 0.3730 0.026 Uiso 1 1 calc R
C12 C 0.5823(9) 0.5539(3) 0.4252(2) 0.0291(14) Uani 1 1 d .
O1W O 0.3781(8) 0.70385(19) 0.46533(16) 0.0474(13) Uani 1 1 d .
H1WA H 0.4158 0.6768 0.4596 0.057 Uiso 1 1 d R
H1WB H 0.3306 0.7006 0.4906 0.057 Uiso 0.50 1 d PR
H1WC H 0.4408 0.7304 0.4657 0.057 Uiso 0.50 1 d PR
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'
Ag Ag -0.8971 1.1015 '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'
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
O1 Ag1 O2 164.98(16) . 13_565
O1 Ag1 N1 100.89(15) . .
O2 Ag1 N1 93.72(16) 13_565 .
O1 Ag1 Ag1 83.18(11) . 13_565
O2 Ag1 Ag1 82.45(11) 13_565 13_565
N1 Ag1 Ag1 174.83(11) . 13_565
O1 Ag1 Ag1 101.84(12) . 6_464
O2 Ag1 Ag1 76.21(12) 13_565 6_464
N1 Ag1 Ag1 83.42(12) . 6_464
Ag1 Ag1 Ag1 98.95(2) 13_565 6_464
O3 Ag2 O4 142.45(17) 9_666 .
O3 Ag2 N2 114.84(17) 9_666 12_655
O4 Ag2 N2 99.27(18) . 12_655
O3 Ag2 Ag2 89.03(11) 9_666 9_666
O4 Ag2 Ag2 65.93(13) . 9_666
N2 Ag2 Ag2 149.54(13) 12_655 9_666
O3 Ag2 Ag2 76.26(13) 9_666 7_645
O4 Ag2 Ag2 77.51(12) . 7_645
N2 Ag2 Ag2 110.41(13) 12_655 7_645
Ag2 Ag2 Ag2 92.85(3) 9_666 7_645
C5 O1 Ag1 123.7(4) . .
C5 O2 Ag1 122.9(4) . 13_565
C12 O3 Ag2 108.0(3) . 9_666
C12 O4 Ag2 128.4(4) . .
C4 N1 C1 116.6(5) . .
C4 N1 Ag1 125.9(4) . .
C1 N1 Ag1 117.2(4) . .
C2 N2 C3 116.0(5) . .
C2 N2 Ag2 113.7(4) . 12_665
C3 N2 Ag2 129.2(4) . 12_665
N1 C1 C2 120.7(6) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
N2 C2 C1 122.8(6) . .
N2 C2 H2 118.6 . .
C1 C2 H2 118.6 . .
N2 C3 C4 122.3(6) . .
N2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
N1 C4 C3 121.5(6) . .
N1 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
O1 C5 O2 127.4(5) . .
O1 C5 C6 116.7(5) . .
O2 C5 C6 116.0(5) . .
C11 C6 C7 119.6(5) . .
C11 C6 C5 119.3(5) . .
C7 C6 C5 121.1(5) . .
C8 C7 C6 119.7(6) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C9 C8 C7 120.1(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C10 121.6(6) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C9 C10 C11 118.5(5) . .
C9 C10 C12 120.5(5) . .
C11 C10 C12 121.0(5) . .
C10 C11 C6 120.4(5) . .
C10 C11 H11 119.8 . .
C6 C11 H11 119.8 . .
O4 C12 O3 123.8(6) . .
O4 C12 C10 117.6(6) . .
O3 C12 C10 118.6(5) . .
H1WA O1W H1WB 107.1 . .
H1WA O1W H1WC 120.9 . .
H1WB O1W H1WC 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.184(4) .
Ag1 O2 2.207(4) 13_565
Ag1 N1 2.370(5) .
Ag1 Ag1 2.7896(9) 13_565
Ag1 Ag1 2.9560(10) 6_464
Ag2 O3 2.246(4) 9_666
Ag2 O4 2.279(4) .
Ag2 N2 2.321(5) 12_655
Ag2 Ag2 2.9170(11) 9_666
Ag2 Ag2 3.2751(16) 7_645
O1 C5 1.242(7) .
O2 C5 1.264(7) .
O2 Ag1 2.206(4) 13_565
O3 C12 1.268(8) .
O3 Ag2 2.246(4) 9_666
O4 C12 1.263(7) .
N1 C4 1.335(7) .
N1 C1 1.339(8) .
N2 C2 1.316(8) .
N2 C3 1.333(8) .
N2 Ag2 2.321(5) 12_665
C1 C2 1.386(8) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.377(8) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C5 C6 1.515(8) .
C6 C11 1.392(8) .
C6 C7 1.395(8) .
C7 C8 1.385(9) .
C7 H7 0.9500 .
C8 C9 1.362(9) .
C8 H8 0.9500 .
C9 C10 1.391(9) .
C9 H9 0.9500 .
C10 C11 1.392(8) .
C10 C12 1.490(8) .
C11 H11 0.9500 .
O1W H1WA 0.7196 .
O1W H1WB 0.8501 .
O1W H1WC 0.7746 .
