#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:49:20 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242022.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_7242022
loop_
_publ_author_name
'Xue, Zhen-Zhen'
'Wang, A-Ni'
'Wei, Qi'
'Wei, Li'
'Han, Song-De'
'Pan, Jie'
_publ_section_title
;
 Template syntheses of diverse haloargentates with reversible
 photochromism behaviors and efficient photocatalytic properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1588
_journal_page_last               1595
_journal_paper_doi               10.1039/D0CE01642J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C7 H15 Ag2 I3 N4'
_chemical_formula_weight         751.67
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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
;
2020-09-24 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.815(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7304(16)
_cell_length_b                   7.1624(8)
_cell_length_c                   11.7858(17)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6960
_cell_measurement_theta_min      3.3530
_cell_volume                     762.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2697
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    8.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0149(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1501
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0508P)²+1.7615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                1240
_reflns_number_total             1501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01642j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7242021--7242023.cif.'
_cod_original_cell_volume        762.57(19)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7242022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.63941(8) 1.00998(12) 0.47748(7) 0.0623(3) Uani 0.90 1 d PU . .
Ag1A Ag 0.4513(6) 1.1337(8) 0.3958(5) 0.0391(12) Uani 0.10 1 d PU . .
I1 I 0.39834(8) 0.7500 0.33023(7) 0.0429(3) Uani 1 2 d SU . .
I2 I 0.68509(8) 1.2500 0.31133(7) 0.0453(3) Uani 1 2 d SU . .
I3 I 0.84262(9) 0.7500 0.61011(6) 0.0495(3) Uani 1 2 d SU . .
C1 C 0.9113(7) 0.9233(9) 0.1379(6) 0.0376(16) Uani 1 1 d U . .
H1A H 0.8834 1.0341 0.1715 0.045 Uiso 1 1 calc R . .
H1B H 1.0173 0.9275 0.1576 0.045 Uiso 1 1 calc R . .
C2 C 0.7040(11) 0.7500 0.1606(10) 0.039(2) Uani 1 2 d SU . .
H2A H 0.6747 0.6402 0.1943 0.047 Uiso 0.50 1 calc PR . .
H2B H 0.6747 0.8598 0.1943 0.047 Uiso 0.50 1 calc PR . .
C3 C 0.6765(8) 0.9186(11) -0.0199(7) 0.0473(18) Uani 1 1 d U . .
H3A H 0.6242 0.9227 -0.1078 0.057 Uiso 1 1 calc R . .
H3B H 0.6492 1.0286 0.0149 0.057 Uiso 1 1 calc R . .
C4 C 0.8777(12) 0.7500 -0.0420(10) 0.047(3) Uani 1 2 d SU . .
H4A H 0.9839 0.7500 -0.0219 0.056 Uiso 1 2 calc SR . .
H4B H 0.8295 0.7500 -0.1304 0.056 Uiso 1 2 calc SR . .
C5 C 0.9498(14) 0.7500 0.3280(10) 0.056(3) Uani 1 2 d SU . .
H5A H 1.0548 0.7500 0.3477 0.084 Uiso 1 2 calc SR . .
H5B H 0.9225 0.6406 0.3618 0.084 Uiso 0.50 1 calc PR . .
H5C H 0.9225 0.8594 0.3618 0.084 Uiso 0.50 1 calc PR . .
N1 N 0.8724(9) 0.7500 0.1943(7) 0.0340(18) Uani 1 2 d SU . .
N2 N 0.6325(9) 0.7500 0.0295(8) 0.040(2) Uani 1 2 d SU . .
N3 N 0.8354(6) 0.9206(9) 0.0079(5) 0.0392(14) Uani 1 1 d U . .
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
_geom_angle_publ_flag
Ag1A Ag1 Ag1A 90.4(2) . 3_676 ?
Ag1A Ag1 I3 160.33(16) . . ?
Ag1A Ag1 I3 71.84(14) 3_676 . ?
Ag1A Ag1 I2 74.60(15) . . ?
Ag1A Ag1 I2 164.25(14) 3_676 . ?
I3 Ag1 I2 123.68(3) . . ?
Ag1A Ag1 Ag1 49.48(15) . 3_676 ?
Ag1A Ag1 Ag1 40.96(14) 3_676 3_676 ?
I3 Ag1 Ag1 112.35(4) . 3_676 ?
I2 Ag1 Ag1 123.89(4) . 3_676 ?
Ag1A Ag1 I1 75.68(17) . 3_676 ?
Ag1A Ag1 I1 64.40(15) 3_676 3_676 ?
I3 Ag1 I1 103.01(3) . 3_676 ?
I2 Ag1 I1 106.16(3) . 3_676 ?
Ag1 Ag1 I1 60.62(3) 3_676 3_676 ?
Ag1A Ag1 I1 66.68(17) . . ?
Ag1A Ag1 I1 71.55(14) 3_676 . ?
I3 Ag1 I1 98.73(3) . . ?
I2 Ag1 I1 105.90(3) . . ?
Ag1 Ag1 I1 60.00(3) 3_676 . ?
I1 Ag1 I1 120.62(3) 3_676 . ?
Ag1A Ag1 Ag1A 28.8(2) . 4_585 ?
Ag1A Ag1 Ag1A 104.64(11) 3_676 4_585 ?
I3 Ag1 Ag1A 163.69(11) . 4_585 ?
I2 Ag1 Ag1A 59.75(10) . 4_585 ?
Ag1 Ag1 Ag1A 67.51(10) 3_676 4_585 ?
I1 Ag1 Ag1A 62.08(10) 3_676 4_585 ?
I1 Ag1 Ag1A 95.03(10) . 4_585 ?
Ag1A Ag1 Ag1A 103.44(13) . 2_646 ?
Ag1A Ag1 Ag1A 26.20(18) 3_676 2_646 ?
I3 Ag1 Ag1A 56.91(9) . 2_646 ?
I2 Ag1 Ag1A 162.49(10) . 2_646 ?
Ag1 Ag1 Ag1A 58.01(9) 3_676 2_646 ?
I1 Ag1 Ag1A 89.87(9) 3_676 2_646 ?
I1 Ag1 Ag1A 58.60(10) . 2_646 ?
Ag1A Ag1 Ag1A 125.51(10) 4_585 2_646 ?
Ag1A Ag1A Ag1 117.22(16) 4_585 . ?
Ag1A Ag1A Ag1 117.26(14) 4_585 3_676 ?
Ag1 Ag1A Ag1 89.6(2) . 3_676 ?
Ag1A Ag1A I1 164.68(11) 4_585 . ?
Ag1 Ag1A I1 74.68(18) . . ?
Ag1 Ag1A I1 70.27(15) 3_676 . ?
Ag1A Ag1A I2 73.44(11) 4_585 . ?
Ag1 Ag1A I2 65.69(14) . . ?
Ag1 Ag1A I2 154.8(2) 3_676 . ?
I1 Ag1A I2 105.52(17) . . ?
Ag1A Ag1A I3 73.62(11) 4_585 3_676 ?
Ag1 Ag1A I3 150.3(2) . 3_676 ?
Ag1 Ag1A I3 61.90(12) 3_676 3_676 ?
I1 Ag1A I3 100.93(15) . 3_676 ?
I2 Ag1A I3 141.3(2) . 3_676 ?
Ag1A Ag1A Ag1A 130.0(2) 4_585 3_676 ?
Ag1 Ag1A Ag1A 48.98(16) . 3_676 ?
Ag1 Ag1A Ag1A 40.58(13) 3_676 3_676 ?
I1 Ag1A Ag1A 64.8(2) . 3_676 ?
I2 Ag1A Ag1A 114.5(3) . 3_676 ?
I3 Ag1A Ag1A 102.1(2) 3_676 3_676 ?
Ag1A Ag1A Ag1 34.02(10) 4_585 4_585 ?
Ag1 Ag1A Ag1 83.20(18) . 4_585 ?
Ag1 Ag1A Ag1 120.4(2) 3_676 4_585 ?
I1 Ag1A Ag1 155.61(19) . 4_585 ?
I2 Ag1A Ag1 54.74(9) . 4_585 ?
I3 Ag1A Ag1 103.38(17) 3_676 4_585 ?
Ag1A Ag1A Ag1 107.8(3) 3_676 4_585 ?
Ag1A Ag1A I1 74.53(10) 4_585 3_676 ?
Ag1 Ag1A I1 67.36(16) . 3_676 ?
Ag1 Ag1A I1 65.40(14) 3_676 3_676 ?
I1 Ag1A I1 120.39(18) . 3_676 ?
I2 Ag1A I1 98.70(15) . 3_676 ?
I3 Ag1A I1 91.53(15) 3_676 3_676 ?
Ag1A Ag1A I1 55.63(18) 3_676 3_676 ?
Ag1 Ag1A I1 57.31(10) 4_585 3_676 ?
Ag1A Ag1A Ag1 36.54(9) 4_585 2_656 ?
Ag1 Ag1A Ag1 120.2(2) . 2_656 ?
Ag1 Ag1A Ag1 80.72(15) 3_676 2_656 ?
I1 Ag1A Ag1 147.64(17) . 2_656 ?
I2 Ag1A Ag1 106.83(16) . 2_656 ?
I3 Ag1A Ag1 51.06(9) 3_676 2_656 ?
Ag1A Ag1A Ag1 101.8(2) 3_676 2_656 ?
Ag1 Ag1A Ag1 54.49(10) 4_585 2_656 ?
I1 Ag1A Ag1 54.90(9) 3_676 2_656 ?
Ag1A I1 Ag1A 149.4(2) . 4_575 ?
Ag1A I1 Ag1 45.32(10) . 3_676 ?
Ag1A I1 Ag1 114.32(11) 4_575 3_676 ?
Ag1A I1 Ag1 114.32(11) . 2_646 ?
Ag1A I1 Ag1 45.32(10) 4_575 2_646 ?
Ag1 I1 Ag1 70.62(4) 3_676 2_646 ?
Ag1A I1 Ag1 38.63(11) . . ?
Ag1A I1 Ag1 114.77(11) 4_575 . ?
Ag1 I1 Ag1 59.38(3) 3_676 . ?
Ag1 I1 Ag1 102.12(3) 2_646 . ?
Ag1A I1 Ag1 114.77(11) . 4_575 ?
Ag1A I1 Ag1 38.63(11) 4_575 4_575 ?
Ag1 I1 Ag1 102.12(3) 3_676 4_575 ?
Ag1 I1 Ag1 59.38(3) 2_646 4_575 ?
Ag1 I1 Ag1 76.96(4) . 4_575 ?
Ag1A I1 Ag1A 59.61(18) . 3_676 ?
Ag1A I1 Ag1A 90.50(11) 4_575 3_676 ?
Ag1 I1 Ag1A 36.95(10) 3_676 3_676 ?
Ag1 I1 Ag1A 60.61(10) 2_646 3_676 ?
Ag1 I1 Ag1A 43.05(9) . 3_676 ?
Ag1 I1 Ag1A 66.50(10) 4_575 3_676 ?
Ag1A I1 Ag1A 90.50(11) . 2_646 ?
Ag1A I1 Ag1A 59.61(18) 4_575 2_646 ?
Ag1 I1 Ag1A 60.61(10) 3_676 2_646 ?
Ag1 I1 Ag1A 36.95(10) 2_646 2_646 ?
Ag1 I1 Ag1A 66.50(10) . 2_646 ?
Ag1 I1 Ag1A 43.05(9) 4_575 2_646 ?
Ag1A I1 Ag1A 30.9(2) 3_676 2_646 ?
Ag1 I2 Ag1 76.95(4) 4_585 . ?
Ag1 I2 Ag1A 65.50(11) 4_585 . ?
Ag1 I2 Ag1A 39.71(11) . . ?
Ag1 I2 Ag1A 39.71(11) 4_585 4_585 ?
Ag1 I2 Ag1A 65.50(11) . 4_585 ?
Ag1A I2 Ag1A 33.1(2) . 4_585 ?
Ag1 I3 Ag1 85.51(4) 4_575 . ?
Ag1 I3 Ag1A 46.27(11) 4_575 2_646 ?
Ag1 I3 Ag1A 72.03(11) . 2_646 ?
Ag1 I3 Ag1A 72.03(11) 4_575 3_676 ?
Ag1 I3 Ag1A 46.27(11) . 3_676 ?
Ag1A I3 Ag1A 32.8(2) 2_646 3_676 ?
N3 C1 N1 110.1(6) . . ?
N2 C2 N1 108.7(7) . . ?
N3 C3 N2 111.1(6) . . ?
N3 C4 N3 111.4(7) . 4_575 ?
C5 N1 C1 110.9(5) . 4_575 ?
C5 N1 C1 110.9(5) . . ?
C1 N1 C1 109.4(7) 4_575 . ?
C5 N1 C2 110.4(8) . . ?
C1 N1 C2 107.6(5) 4_575 . ?
C1 N1 C2 107.6(5) . . ?
C2 N2 C3 109.2(5) . 4_575 ?
C2 N2 C3 109.2(5) . . ?
C3 N2 C3 110.2(9) 4_575 . ?
C1 N3 C3 108.9(6) . . ?
C1 N3 C4 109.1(6) . . ?
C3 N3 C4 109.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1A 1.937(5) . ?
Ag1 Ag1A 2.247(5) 3_676 ?
Ag1 I3 2.7429(10) . ?
Ag1 I2 2.7630(10) . ?
Ag1 Ag1 2.9553(15) 3_676 ?
Ag1 I1 2.9741(11) 3_676 ?
Ag1 I1 2.9927(11) . ?
Ag1 Ag1A 3.079(5) 4_585 ?
Ag1 Ag1A 3.354(6) 2_646 ?
Ag1A Ag1A 1.666(11) 4_585 ?
Ag1A Ag1 2.247(5) 3_676 ?
Ag1A I1 2.849(6) . ?
Ag1A I2 2.923(5) . ?
Ag1A I3 2.955(5) 3_676 ?
Ag1A Ag1A 2.978(11) 3_676 ?
Ag1A Ag1 3.079(5) 4_585 ?
Ag1A I1 3.122(6) 3_676 ?
Ag1A Ag1 3.354(6) 2_656 ?
I1 Ag1A 2.849(6) 4_575 ?
I1 Ag1 2.9741(11) 3_676 ?
I1 Ag1 2.9741(11) 2_646 ?
I1 Ag1 2.9927(11) 4_575 ?
I1 Ag1A 3.122(6) 3_676 ?
I1 Ag1A 3.122(6) 2_646 ?
I2 Ag1 2.7630(10) 4_585 ?
I2 Ag1A 2.923(5) 4_585 ?
I3 Ag1 2.7429(10) 4_575 ?
I3 Ag1A 2.955(5) 2_646 ?
I3 Ag1A 2.955(5) 3_676 ?
C1 N3 1.433(9) . ?
C1 N1 1.521(8) . ?
C2 N2 1.439(14) . ?
C2 N1 1.536(12) . ?
C3 N3 1.456(9) . ?
C3 N2 1.472(9) . ?
C4 N3 1.480(8) . ?
C4 N3 1.480(8) 4_575 ?
C5 N1 1.473(13) . ?
N1 C1 1.521(8) 4_575 ?
N2 C3 1.472(9) 4_575 ?
