#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:46:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/72/7047239.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_7047239
loop_
_publ_author_name
'Yu, Tan-Lai'
'Wu, Guo-Xing'
'Xue, Mei'
'Wang, Zhong-Hui'
'Fu, Yun-Long'
_publ_section_title
;
 Five monocyclic pyridinium derivative based halo-argentate/cuprate
 hybrids or iodide salts: influence of composition on photochromic
 behaviors.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12172
_journal_page_last               12180
_journal_paper_doi               10.1039/c8dt02574f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         C6H7NO2,Ag4I5
_chemical_formula_sum            'C6 H6 Ag4 I5 N O2'
_chemical_formula_weight         1190.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-04 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.033(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8956(6)
_cell_length_b                   7.8377(3)
_cell_length_c                   22.4994(12)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2190
_cell_measurement_theta_min      2.7340
_cell_volume                     1916.61(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8793
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    12.073
_exptl_absorpt_correction_T_max  0.3502
_exptl_absorpt_correction_T_min  0.2199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00088(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²+7.1664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2807
_reflns_number_total             3770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02574f2.cif
_cod_data_source_block           yu
_cod_depositor_comments
'Adding full bibliography for 7047239--7047243.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7047239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
N1 N 0.9431(8) 0.5041(14) 0.7959(5) 0.068(3) Uani 1 1 d D
Ag1 Ag 0.35869(8) 0.36205(12) 0.79900(4) 0.0725(3) Uani 1 1 d .
Ag2 Ag 0.41858(9) 0.32689(12) 1.00860(4) 0.0740(3) Uani 1 1 d .
Ag3 Ag 0.40007(8) 0.83485(11) 0.89522(4) 0.0708(3) Uani 1 1 d .
Ag4 Ag 0.42472(9) 0.81765(12) 1.10441(4) 0.0750(3) Uani 1 1 d .
I1 I 0.25710(6) 0.68778(8) 0.80098(3) 0.0566(2) Uani 1 1 d .
I2 I 0.30483(5) 0.17369(8) 0.90392(3) 0.04875(18) Uani 1 1 d .
I3 I 0.31524(6) 0.66292(8) 0.99976(3) 0.04947(18) Uani 1 1 d .
I4 I 0.34138(6) 0.15911(8) 1.11074(3) 0.05147(19) Uani 1 1 d .
I5 I 0.38378(5) 0.63466(8) 1.20850(3) 0.0517(2) Uani 1 1 d .
O2 O 1.0081(7) 0.2193(9) 0.9884(3) 0.067(2) Uani 1 1 d .
H2A H 1.0100 0.1421 1.0130 0.100 Uiso 1 1 calc R
O1 O 0.9823(6) 0.0017(9) 0.9249(3) 0.067(2) Uani 1 1 d .
C1 C 0.9449(10) 0.5632(15) 0.8511(6) 0.073(3) Uani 1 1 d .
H8 H 0.9357 0.6794 0.8578 0.088 Uiso 1 1 calc R
C2 C 0.9555(9) 0.3387(17) 0.7832(5) 0.069(3) Uani 1 1 d .
H7 H 0.9535 0.3013 0.7439 0.083 Uiso 1 1 calc R
C3 C 0.9714(9) 0.2260(13) 0.8293(5) 0.059(3) Uani 1 1 d .
H6 H 0.9806 0.1103 0.8217 0.071 Uiso 1 1 calc R
C4 C 0.9602(9) 0.4553(13) 0.8975(5) 0.062(3) Uani 1 1 d .
H9 H 0.9616 0.4958 0.9364 0.074 Uiso 1 1 calc R
C5 C 0.9737(8) 0.2835(13) 0.8865(4) 0.048(2) Uani 1 1 d .
C6 C 0.9899(8) 0.1575(12) 0.9368(4) 0.048(2) Uani 1 1 d .
H1 H 0.941(12) 0.579(13) 0.769(4) 0.13(6) Uiso 1 1 d 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'
I I -0.4742 1.8119 '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
C1 N1 C2 122.9(10) . .
C1 N1 H1 115(10) . .
C2 N1 H1 121(10) . .
I1 Ag1 I5 112.99(4) . 3_667
I1 Ag1 I1 107.32(3) . 2_546
I5 Ag1 I1 110.12(4) 3_667 2_546
I1 Ag1 I2 110.66(4) . .
I5 Ag1 I2 108.32(3) 3_667 .
I1 Ag1 I2 107.28(3) 2_546 .
I4 Ag2 I2 109.82(4) . .
I4 Ag2 I3 110.25(4) . .
I2 Ag2 I3 100.61(3) . .
I4 Ag2 I3 114.75(3) . 3_667
I2 Ag2 I3 109.55(4) . 3_667
I3 Ag2 I3 110.94(3) . 3_667
I4 Ag2 Ag3 56.86(3) . 3_667
I2 Ag2 Ag3 128.63(4) . 3_667
I3 Ag2 Ag3 130.76(4) . 3_667
I3 Ag2 Ag3 57.90(3) 3_667 3_667
I4 Ag2 Ag2 132.47(5) . 3_667
I2 Ag2 Ag2 117.31(5) . 3_667
I3 Ag2 Ag2 56.26(3) . 3_667
I3 Ag2 Ag2 54.68(3) 3_667 3_667
Ag3 Ag2 Ag2 95.58(4) 3_667 3_667
I4 Ag2 Ag4 130.92(4) . 3_667
I2 Ag2 Ag4 56.39(3) . 3_667
I3 Ag2 Ag4 118.41(4) . 3_667
I3 Ag2 Ag4 53.15(3) 3_667 3_667
Ag3 Ag2 Ag4 93.30(4) 3_667 3_667
Ag2 Ag2 Ag4 83.21(4) 3_667 3_667
I1 Ag3 I4 118.38(4) . 3_667
I1 Ag3 I2 104.45(3) . 1_565
I4 Ag3 I2 110.76(3) 3_667 1_565
I1 Ag3 I3 103.31(3) . .
I4 Ag3 I3 114.76(3) 3_667 .
I2 Ag3 I3 103.68(3) 1_565 .
I1 Ag3 Ag2 131.03(4) . 3_667
I4 Ag3 Ag2 56.75(3) 3_667 3_667
I2 Ag3 Ag2 123.26(4) 1_565 3_667
I3 Ag3 Ag2 58.01(3) . 3_667
I1 Ag3 Ag4 129.04(4) . 3_677
I4 Ag3 Ag4 54.08(3) 3_667 3_677
I2 Ag3 Ag4 56.69(3) 1_565 3_677
I3 Ag3 Ag4 126.21(4) . 3_677
Ag2 Ag3 Ag4 89.74(3) 3_667 3_677
I5 Ag4 I4 111.73(4) . 1_565
I5 Ag4 I3 113.06(4) . .
I4 Ag4 I3 109.16(4) 1_565 .
I5 Ag4 I2 106.33(3) . 3_667
I4 Ag4 I2 107.75(3) 1_565 3_667
I3 Ag4 I2 108.60(3) . 3_667
I5 Ag4 Ag3 122.75(4) . 3_677
I4 Ag4 Ag3 54.00(3) 1_565 3_677
I3 Ag4 Ag3 124.07(4) . 3_677
I2 Ag4 Ag3 53.76(3) 3_667 3_677
I5 Ag4 Ag2 125.32(4) . 3_667
I4 Ag4 Ag2 122.59(4) 1_565 3_667
I3 Ag4 Ag2 55.50(3) . 3_667
I2 Ag4 Ag2 53.10(3) 3_667 3_667
Ag3 Ag4 Ag2 87.47(3) 3_677 3_667
Ag1 I1 Ag3 100.93(3) . .
Ag1 I1 Ag1 125.55(3) . 2_556
Ag3 I1 Ag1 126.47(4) . 2_556
Ag2 I2 Ag3 107.99(3) . 1_545
Ag2 I2 Ag1 111.09(3) . .
Ag3 I2 Ag1 108.89(3) 1_545 .
Ag2 I2 Ag4 70.50(3) . 3_667
Ag3 I2 Ag4 69.54(3) 1_545 3_667
Ag1 I2 Ag4 71.09(3) . 3_667
Ag4 I3 Ag2 101.25(3) . .
Ag4 I3 Ag3 109.47(3) . .
Ag2 I3 Ag3 109.59(3) . .
Ag4 I3 Ag2 71.35(3) . 3_667
Ag2 I3 Ag2 69.06(3) . 3_667
Ag3 I3 Ag2 64.09(3) . 3_667
Ag2 I4 Ag3 66.40(3) . 3_667
Ag2 I4 Ag4 106.49(3) . 1_545
Ag3 I4 Ag4 71.93(3) 3_667 1_545
Ag4 I5 Ag1 74.26(3) . 3_667
C6 O2 H2A 109.5 . .
N1 C1 C4 120.0(11) . .
N1 C1 H8 120.0 . .
C4 C1 H8 120.0 . .
N1 C2 C3 118.4(11) . .
N1 C2 H7 120.8 . .
C3 C2 H7 120.8 . .
C5 C3 C2 119.8(10) . .
C5 C3 H6 120.1 . .
C2 C3 H6 120.1 . .
C1 C4 C5 119.0(11) . .
C1 C4 H9 120.5 . .
C5 C4 H9 120.5 . .
C3 C5 C4 119.8(10) . .
C3 C5 C6 119.2(9) . .
C4 C5 C6 121.0(9) . .
O1 C6 O2 125.1(9) . .
O1 C6 C5 118.6(9) . .
O2 C6 C5 116.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.325(15) .
N1 C2 1.336(14) .
N1 H1 0.85(2) .
Ag1 I1 2.7843(11) .
Ag1 I5 2.8230(11) 3_667
Ag1 I1 2.8492(11) 2_546
Ag1 I2 2.8795(12) .
Ag2 I4 2.8266(12) .
Ag2 I2 2.8484(12) .
Ag2 I3 2.8657(11) .
Ag2 I3 2.9205(11) 3_667
Ag2 Ag3 3.0972(14) 3_667
Ag2 Ag2 3.2799(19) 3_667
Ag2 Ag4 3.3576(15) 3_667
Ag3 I1 2.7905(11) .
Ag3 I4 2.8301(11) 3_667
Ag3 I2 2.8629(11) 1_565
Ag3 I3 2.9168(11) .
Ag3 Ag2 3.0972(14) 3_667
Ag3 Ag4 3.3257(13) 3_677
Ag4 I5 2.8085(12) .
Ag4 I4 2.8329(11) 1_565
Ag4 I3 2.8359(11) .
Ag4 I2 2.9665(11) 3_667
Ag4 Ag3 3.3257(13) 3_677
Ag4 Ag2 3.3576(15) 3_667
I1 Ag1 2.8492(11) 2_556
I2 Ag3 2.8629(11) 1_545
I2 Ag4 2.9665(11) 3_667
I3 Ag2 2.9205(11) 3_667
I4 Ag3 2.8301(11) 3_667
I4 Ag4 2.8329(11) 1_545
I5 Ag1 2.8230(11) 3_667
O2 C6 1.261(11) .
O2 H2A 0.8200 .
O1 C6 1.251(11) .
C1 C4 1.344(14) .
C1 H8 0.9300 .
C2 C3 1.364(14) .
C2 H7 0.9300 .
C3 C5 1.362(13) .
C3 H6 0.9300 .
C4 C5 1.378(13) .
C4 H9 0.9300 .
C5 C6 1.504(12) .
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
O2 H2A O1 0.82 1.79 2.605(10) 171.4 3_757
N1 H1 I5 0.85(2) 2.67(5) 3.482(10) 160(12) 4_675
