A unique formyl iodoargentate exhibiting luminescent and photocurrent response properties.
Yang, Lili; Zhou, Jian; An, Litao; Cao, Shumei; Hu, Jun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15762–15766; doi:10.1039/c9dt02828e

data_7701163
_publ_section_title
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 A unique formyl iodoargentate exhibiting luminescent and photocurrent
 response properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15762
_journal_page_last               15766
_journal_paper_doi               10.1039/c9dt02828e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C H Ag2 I3 O, C11 H11 N5'
_chemical_formula_sum            'C12 H12 Ag2 I3 N5 O'
_chemical_formula_weight         838.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-06-13
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-07-01 deposited with the CCDC.    2019-09-17 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 103.4771(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0423(3)
_cell_length_b                   19.1127(10)
_cell_length_c                   13.4120(7)
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.64
_cell_volume                     1755.51(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11566
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         3.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1328 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.7016.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.172
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.177
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+18.9857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2735
_reflns_number_total             3607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02828e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7701163.cif.'
_cod_database_code               7701163
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.768
_shelx_estimated_absorpt_t_min   0.237
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.034) H1(0.051) H2(0.053) H3A(0.049) H5A(0.049) H6(0.054)
 H7(0.049) H9(0.048) H10(0.05) H11(0.046) H12(0.082)
 Fixed X: H3(0.242372) H1(0.246662) H2(0.24276) H3A(0.248153) H5A(0.263474)
 H6(0.272761) H7(0.25667) H9(0.352843) H10(0.11703) H11(0.095261) H12(0.836662)
 Fixed Y: H3(0.4163) H1(0.516883) H2(0.660676) H3A(0.54799) H5A(0.425541)
 H6(0.303665) H7(0.239672) H9(0.195699) H10(0.276917) H11(0.365888)
 H12(0.524943)
 Fixed Z: H3(0.632086) H1(0.653478) H2(0.44472) H3A(0.362312) H5A(0.34079)
 H6(0.338994) H7(0.483962) H9(0.658567) H10(0.869413) H11(0.73551) H12(0.848068)
;
_shelx_res_checksum              33821
_olex2_submission_special_instructions 'No special instructions were received'