#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:17:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045965.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_7045965
loop_
_publ_author_name
'Li, Xia'
'Hao, Pengfei'
'Shen, Junju'
'Fu, Yunlong'
_publ_section_title
;
 Two photochromic iodoargentate hybrids with adjustable photoresponsive
 mechanism.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6031
_journal_page_last               6035
_journal_paper_doi               10.1039/c8dt00829a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Ag3 I4, C15 H14 N3'
_chemical_formula_sum            'C15 H14 Ag3 I4 N3'
_chemical_formula_weight         1067.50
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.927(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.757(7)
_cell_length_b                   6.7094(17)
_cell_length_c                   13.283(3)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.08
_cell_volume                     2355.7(10)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36335
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    7.716
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.464
_refine_ls_extinction_coef       0.00628(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0832P)²+18.0001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                2806
_reflns_number_total             3129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00829a2.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045965--7045966.cif.
;
_cod_original_cell_volume        2355.8(10)
_cod_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               7045965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Ag1 Ag 0.937983(10) 0.76516(5) 0.18753(2) 0.07600(8) Uani 1 1 d .
Ag2 Ag 1.0000 1.25596(6) 0.0000 0.07756(11) Uani 1 2 d S
I1 I 1.030406(9) 1.0000 0.172258(18) 0.05729(7) Uani 1 2 d S
I2 I 0.965684(10) 0.5000 0.350127(18) 0.05653(7) Uani 1 2 d S
I3 I 0.857160(10) 1.0000 0.22447(2) 0.06381(8) Uani 1 2 d S
I4 I 0.912638(9) 0.5000 0.008709(18) 0.05555(6) Uani 1 2 d S
C1 C 0.8311(2) 0.5000 0.7108(5) 0.1001(18) Uani 1 2 d SDU
H1 H 0.8288 0.5000 0.7800 0.120 Uiso 1 2 calc SR
C2 C 0.7861(2) 0.5000 0.6373(4) 0.0961(17) Uani 1 2 d SDU
H2 H 0.7537 0.5000 0.6542 0.115 Uiso 1 2 calc SR
C3 C 0.79630(18) 0.5000 0.5358(3) 0.0788(13) Uani 1 2 d SDU
C4 C 0.78562(14) 0.5000 0.3728(3) 0.0636(11) Uani 1 2 d SDU
C5 C 0.7641(2) 0.5000 0.2610(3) 0.0762(13) Uani 1 2 d SDU
C6 C 0.7122(2) 0.5000 0.2368(4) 0.1047(18) Uani 1 2 d SDU
H6 H 0.6925 0.5000 0.2887 0.126 Uiso 1 2 calc SR
C7 C 0.6883(3) 0.5000 0.1329(5) 0.117(2) Uani 1 2 d SDU
H7 H 0.6532 0.5000 0.1160 0.140 Uiso 1 2 calc SR
C8 C 0.7184(3) 0.5000 0.0598(5) 0.1056(19) Uani 1 2 d SU
H8 H 0.7040 0.5000 -0.0086 0.127 Uiso 1 2 calc SR
C9 C 0.7686(2) 0.5000 0.0855(5) 0.1021(17) Uani 1 2 d SU
H9 H 0.7886 0.5000 0.0342 0.122 Uiso 1 2 calc SR
C10 C 0.7908(2) 0.5000 0.1813(5) 0.0850(15) Uani 1 2 d SU
H10 H 0.8259 0.5000 0.1951 0.102 Uiso 1 2 calc SR
C11 C 0.8436(2) 0.5000 0.5130(4) 0.0807(14) Uani 1 2 d SDU
C12 C 0.8829(3) 0.5000 0.5792(4) 0.1056(19) Uani 1 2 d SDU
H12 H 0.9148 0.5000 0.5596 0.127 Uiso 1 2 calc SR
C13 C 0.8781(3) 0.5000 0.6793(4) 0.1055(19) Uani 1 2 d SDU
H13 H 0.9071 0.5000 0.7280 0.127 Uiso 1 2 calc SR
C14 C 0.94009(15) 1.0000 0.5176(4) 0.0673(12) Uani 1 2 d SU
H14A H 0.9515 1.1348 0.5129 0.101 Uiso 0.50 1 calc PR
H14B H 0.9449 0.9282 0.4573 0.101 Uiso 0.50 1 calc PR
H14C H 0.9591 0.9370 0.5762 0.101 Uiso 0.50 1 calc PR
C15 C 0.88611(15) 1.0000 0.5274(3) 0.0590(10) Uani 1 2 d SU
N1 N 0.76002(17) 0.5000 0.4456(3) 0.0917(14) Uani 1 2 d SDU
H1A H 0.7276 0.5000 0.4413 0.110 Uiso 1 2 calc SR
N2 N 0.83511(16) 0.5000 0.4029(3) 0.0836(13) Uani 1 2 d SDU
H2A H 0.8580 0.5000 0.3641 0.100 Uiso 1 2 calc SR
N3 N 0.84612(16) 1.0000 0.5383(4) 0.0874(13) Uani 1 2 d SU
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'
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
I3 Ag1 I2 110.064(17) . .
I3 Ag1 I4 113.236(16) . .
I2 Ag1 I4 103.69(2) . .
I3 Ag1 I1 113.00(2) . .
I2 Ag1 I1 105.420(16) . .
I4 Ag1 I1 110.729(15) . .
I3 Ag1 Ag1 55.477(11) . 6_575
I2 Ag1 Ag1 129.321(12) . 6_575
I4 Ag1 Ag1 126.930(12) . 6_575
I1 Ag1 Ag1 57.907(12) . 6_575
I3 Ag1 Ag2 132.321(15) . 5_775
I2 Ag1 Ag2 117.608(18) . 5_775
I4 Ag1 Ag2 55.346(15) . 5_775
I1 Ag1 Ag2 55.406(12) . 5_775
Ag1 Ag1 Ag2 92.536(10) 6_575 5_775
I4 Ag2 I4 110.45(2) 5_775 1_565
I4 Ag2 I1 116.112(12) 5_775 5_775
I4 Ag2 I1 103.950(13) 1_565 5_775
I4 Ag2 I1 103.950(13) 5_775 .
I4 Ag2 I1 116.112(12) 1_565 .
I1 Ag2 I1 106.66(2) 5_775 .
I4 Ag2 Ag1 58.039(12) 5_775 5_775
I4 Ag2 Ag1 125.437(14) 1_565 5_775
I1 Ag2 Ag1 58.098(15) 5_775 5_775
I1 Ag2 Ag1 118.400(18) . 5_775
I4 Ag2 Ag1 125.437(14) 5_775 6_575
I4 Ag2 Ag1 58.039(12) 1_565 6_575
I1 Ag2 Ag1 118.400(18) 5_775 6_575
I1 Ag2 Ag1 58.098(15) . 6_575
Ag1 Ag2 Ag1 174.929(19) 5_775 6_575
I4 Ag2 Ag2 55.227(12) 5_775 5_785
I4 Ag2 Ag2 55.227(12) 1_565 5_785
I1 Ag2 Ag2 126.670(12) 5_775 5_785
I1 Ag2 Ag2 126.670(12) . 5_785
Ag1 Ag2 Ag2 92.536(10) 5_775 5_785
Ag1 Ag2 Ag2 92.536(10) 6_575 5_785
Ag2 I1 Ag2 73.34(2) 5_775 .
Ag2 I1 Ag1 66.496(12) 5_775 .
Ag2 I1 Ag1 103.637(15) . .
Ag2 I1 Ag1 103.637(15) 5_775 6_575
Ag2 I1 Ag1 66.496(13) . 6_575
Ag1 I1 Ag1 64.19(2) . 6_575
Ag1 I2 Ag1 78.64(2) 6_565 .
Ag1 I3 Ag1 69.05(2) 6_575 .
Ag2 I4 Ag2 69.55(2) 5_775 1_545
Ag2 I4 Ag1 66.616(12) 5_775 .
Ag2 I4 Ag1 106.765(15) 1_545 .
Ag2 I4 Ag1 106.765(15) 5_775 6_565
Ag2 I4 Ag1 66.616(12) 1_545 6_565
Ag1 I4 Ag1 73.86(2) . 6_565
C13 C1 C2 120.1(5) . .
C13 C1 H1 120.0 . .
C2 C1 H1 120.0 . .
C3 C2 C1 112.7(5) . .
C3 C2 H2 123.7 . .
C1 C2 H2 123.7 . .
C11 C3 C2 122.8(4) . .
C11 C3 N1 110.7(4) . .
C2 C3 N1 126.6(5) . .
N1 C4 N2 113.8(4) . .
N1 C4 C5 125.6(4) . .
N2 C4 C5 120.6(4) . .
C10 C5 C6 116.7(5) . .
C10 C5 C4 126.8(5) . .
C6 C5 C4 116.6(5) . .
C5 C6 C7 120.8(6) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 117.7(6) . .
C8 C7 H7 121.2 . .
C6 C7 H7 121.2 . .
C9 C8 C7 120.3(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 122.2(7) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C5 122.5(5) . .
C9 C10 H10 118.7 . .
C5 C10 H10 118.7 . .
C12 C11 C3 123.6(5) . .
C12 C11 N2 133.5(6) . .
C3 C11 N2 102.9(4) . .
C11 C12 C13 119.2(7) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C12 C13 C1 121.7(6) . .
C12 C13 H13 119.2 . .
C1 C13 H13 119.2 . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N3 C15 C14 177.5(5) . .
C4 N1 C3 105.3(4) . .
C4 N1 H1A 127.4 . .
C3 N1 H1A 127.4 . .
C4 N2 C11 107.4(4) . .
C4 N2 H2A 126.3 . .
C11 N2 H2A 126.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 I3 2.7801(6) .
Ag1 I2 2.8076(6) .
Ag1 I4 2.9610(6) .
Ag1 I1 2.9656(7) .
Ag1 Ag1 3.1512(10) 6_575
Ag1 Ag2 3.2034(7) 5_775
Ag2 I4 2.8709(6) 5_775
Ag2 I4 2.8709(6) 1_565
Ag2 I1 2.8756(6) 5_775
Ag2 I1 2.8756(6) .
Ag2 Ag1 3.2034(7) 5_775
Ag2 Ag1 3.2034(7) 6_575
Ag2 Ag2 3.2747(12) 5_785
I1 Ag2 2.8756(6) 5_775
I1 Ag1 2.9656(7) 6_575
I2 Ag1 2.8076(6) 6_565
I3 Ag1 2.7801(6) 6_575
I4 Ag2 2.8709(6) 5_775
I4 Ag2 2.8709(6) 1_545
I4 Ag1 2.9610(6) 6_565
C1 C13 1.388(9) .
C1 C2 1.427(7) .
C1 H1 0.9300 .
C2 C3 1.416(7) .
C2 H2 0.9300 .
C3 C11 1.346(8) .
C3 N1 1.420(6) .
C4 N1 1.269(6) .
C4 N2 1.322(5) .
C4 C5 1.508(6) .
C5 C10 1.365(8) .
C5 C6 1.375(8) .
C6 C7 1.429(8) .
C6 H6 0.9300 .
C7 C8 1.354(11) .
C7 H7 0.9300 .
C8 C9 1.334(9) .
C8 H8 0.9300 .
C9 C10 1.317(9) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.263(8) .
C11 N2 1.444(6) .
C12 C13 1.355(8) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.470(6) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N3 1.102(6) .
N1 H1A 0.8600 .
N2 H2A 0.8600 .
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
N1 H1A N3 0.86 2.03 2.881(6) 168.6 7_666
N2 H2A I2 0.86 2.92 3.669(4) 147.3 .
