#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:17:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045966.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_7045966
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 H15 N2'
_chemical_formula_sum            'C15 H15 Ag3 I4 N2'
_chemical_formula_weight         1054.50
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5462(4)
_cell_length_b                   22.2417(12)
_cell_length_c                   13.1833(7)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.40
_cell_volume                     2212.7(2)
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37421
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    8.211
_exptl_absorpt_correction_T_max  0.7681
_exptl_absorpt_correction_T_min  0.2788
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    3.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0364
_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)+(0.0412P)²+11.4075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                2516
_reflns_number_total             2715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00829a2.cif
_cod_data_source_block           aa_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_Hall     '-P 2a 2bc '
_cod_original_sg_symbol_H-M      'Pnna '
_cod_database_code               7045966
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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
Ag2 Ag -0.06362(7) 0.74708(2) 0.88300(4) 0.05547(16) Uani 1 1 d .
Ag1 Ag 0.33467(9) 0.7500 0.7500 0.05139(19) Uani 1 2 d S
I2 I 0.06782(5) 0.74061(2) 1.08320(3) 0.04434(13) Uani 1 1 d .
I1 I 0.06908(4) 0.656623(14) 0.74244(2) 0.03405(11) Uani 1 1 d .
N1 N 0.6815(5) 0.54341(16) 0.7063(3) 0.0289(7) Uani 1 1 d .
C9 C 0.5820(7) 0.5968(2) 0.7369(4) 0.0384(11) Uani 1 1 d .
H9A H 0.5470 0.5929 0.8066 0.058 Uiso 1 1 calc R
H9B H 0.4785 0.6007 0.6952 0.058 Uiso 1 1 calc R
H10C H 0.6552 0.6318 0.7291 0.058 Uiso 1 1 calc R
C8 C 0.7500 0.5000 1.0861(6) 0.056(2) Uani 1 2 d S
H8 H 0.7500 0.5000 1.1567 0.067 Uiso 1 2 calc SR
C7 C 0.7903(8) 0.5523(3) 1.0345(4) 0.0499(13) Uani 1 1 d .
H7 H 0.8153 0.5873 1.0702 0.060 Uiso 1 1 calc R
C6 C 0.7935(7) 0.5525(2) 0.9302(4) 0.0393(11) Uani 1 1 d .
H6 H 0.8245 0.5873 0.8952 0.047 Uiso 1 1 calc R
C5 C 0.7500 0.5000 0.8767(5) 0.0312(12) Uani 1 2 d S
C4 C 0.7500 0.5000 0.7660(5) 0.0282(12) Uani 1 2 d S
C3 C 0.7081(6) 0.52781(18) 0.6055(3) 0.0285(8) Uani 1 1 d .
C2 C 0.6663(6) 0.5578(2) 0.5163(4) 0.0356(10) Uani 1 1 d .
H2 H 0.6129 0.5955 0.5163 0.043 Uiso 1 1 calc R
C1 C 0.7088(8) 0.5282(2) 0.4279(4) 0.0414(11) Uani 1 1 d .
H1 H 0.6819 0.5463 0.3661 0.050 Uiso 1 1 calc R
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
I2 Ag2 I2 101.312(17) 6_557 .
I2 Ag2 I1 118.08(2) 6_557 4_566
I2 Ag2 I1 116.86(2) . 4_566
I2 Ag2 I1 113.85(2) 6_557 .
I2 Ag2 I1 116.02(2) . .
I1 Ag2 I1 91.650(18) 4_566 .
I2 Ag1 I2 102.92(3) 6_657 7_675
I2 Ag1 I1 113.957(11) 6_657 .
I2 Ag1 I1 117.304(10) 7_675 .
I2 Ag1 I1 117.304(10) 6_657 4_566
I2 Ag1 I1 113.957(11) 7_675 4_566
I1 Ag1 I1 92.11(2) . 4_566
Ag2 I2 Ag2 119.442(19) 6_657 .
Ag2 I2 Ag1 119.183(19) 6_657 6_557
Ag2 I2 Ag1 120.35(2) . 6_557
Ag2 I1 Ag1 74.145(15) 4_566 .
Ag2 I1 Ag2 74.49(2) 4_566 .
Ag1 I1 Ag2 73.734(15) . .
C4 N1 C3 108.9(4) . .
C4 N1 C9 128.1(4) . .
C3 N1 C9 122.8(4) . .
N1 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N1 C9 H10C 109.5 . .
H9A C9 H10C 109.5 . .
H9B C9 H10C 109.5 . .
C7 C8 C7 121.0(7) 2_665 .
C7 C8 H8 119.5 2_665 .
C7 C8 H8 119.5 . .
C6 C7 C8 120.0(6) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C6 C5 119.7(5) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C5 C6 119.7(6) . 2_665
C6 C5 C4 120.2(3) . .
C6 C5 C4 120.2(3) 2_665 .
N1 C4 N1 108.6(5) 2_665 .
N1 C4 C5 125.7(3) 2_665 .
N1 C4 C5 125.7(3) . .
C2 C3 N1 131.1(4) . .
C2 C3 C3 122.1(3) . 2_665
N1 C3 C3 106.8(2) . 2_665
C1 C2 C3 115.8(4) . .
C1 C2 H2 122.1 . .
C3 C2 H2 122.1 . .
C2 C1 C1 122.1(3) . 2_665
C2 C1 H1 118.9 . .
C1 C1 H1 118.9 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag2 I2 2.8204(7) 6_557
Ag2 I2 2.8233(7) .
Ag2 I1 2.8853(6) 4_566
Ag2 I1 2.9128(6) .
Ag1 I2 2.8239(5) 6_657
Ag1 I2 2.8239(6) 7_675
Ag1 I1 2.8879(6) .
Ag1 I1 2.8879(6) 4_566
I2 Ag2 2.8204(7) 6_657
I2 Ag1 2.8239(5) 6_557
I1 Ag2 2.8853(6) 4_566
N1 C4 1.349(5) .
N1 C3 1.388(5) .
N1 C9 1.462(6) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H10C 0.9600 .
C8 C7 1.381(8) 2_665
C8 C7 1.381(8) .
C8 H8 0.9300 .
C7 C6 1.376(7) .
C7 H7 0.9300 .
C6 C5 1.402(6) .
C6 H6 0.9300 .
C5 C6 1.402(6) 2_665
C5 C4 1.460(9) .
C4 N1 1.349(5) 2_665
C3 C2 1.388(6) .
C3 C3 1.389(8) 2_665
C2 C1 1.376(7) .
C2 H2 0.9300 .
C1 C1 1.401(11) 2_665
C1 H1 0.9300 .
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
I2 Ag2 I2 Ag2 -178.554(7) 6_557 6_657
I1 Ag2 I2 Ag2 -48.81(4) 4_566 6_657
I1 Ag2 I2 Ag2 57.64(4) . 6_657
I2 Ag2 I2 Ag1 -10.22(3) 6_557 6_557
I1 Ag2 I2 Ag1 119.52(2) 4_566 6_557
I1 Ag2 I2 Ag1 -134.03(2) . 6_557
I2 Ag1 I1 Ag2 160.45(2) 6_657 4_566
I2 Ag1 I1 Ag2 -79.24(2) 7_675 4_566
I1 Ag1 I1 Ag2 39.206(12) 4_566 4_566
I2 Ag1 I1 Ag2 82.380(19) 6_657 .
I2 Ag1 I1 Ag2 -157.30(2) 7_675 .
I1 Ag1 I1 Ag2 -38.862(12) 4_566 .
I2 Ag2 I1 Ag2 83.112(17) 6_557 4_566
I2 Ag2 I1 Ag2 -159.860(19) . 4_566
I1 Ag2 I1 Ag2 -38.73(2) 4_566 4_566
I2 Ag2 I1 Ag1 160.73(2) 6_557 .
I2 Ag2 I1 Ag1 -82.24(2) . .
I1 Ag2 I1 Ag1 38.891(14) 4_566 .
C7 C8 C7 C6 -1.1(4) 2_665 .
C8 C7 C6 C5 2.1(8) . .
C7 C6 C5 C6 -1.1(4) . 2_665
C7 C6 C5 C4 178.9(4) . .
C3 N1 C4 N1 -0.6(2) . 2_665
C9 N1 C4 N1 174.9(5) . 2_665
C3 N1 C4 C5 179.4(2) . .
C9 N1 C4 C5 -5.1(5) . .
C6 C5 C4 N1 136.1(3) . 2_665
C6 C5 C4 N1 -43.9(3) 2_665 2_665
C6 C5 C4 N1 -43.9(3) . .
C6 C5 C4 N1 136.1(3) 2_665 .
C4 N1 C3 C2 -178.3(4) . .
C9 N1 C3 C2 5.9(8) . .
C4 N1 C3 C3 1.5(6) . 2_665
C9 N1 C3 C3 -174.3(5) . 2_665
N1 C3 C2 C1 -178.6(5) . .
C3 C3 C2 C1 1.7(8) 2_665 .
C3 C2 C1 C1 -0.8(10) . 2_665
