Selective synthesis of two-dimensional semiconductive coordination polymers with silver–sulfur network
Akiyoshi, Ryohei; Saeki, Akinori; Ogasawara, Kazuyoshi; Yoshikawa, Hirofumi; Nakamura, Yuiga; Tanaka, Daisuke; CrystEngComm 25 (2023) 2990–2994; doi:10.1039/D3CE00106G

data_7246673
_publ_section_title
;
 Selective synthesis of two-dimensional semiconductive coordination
 polymers with silver--sulfur network
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2990
_journal_page_last               2994
_journal_paper_doi               10.1039/D3CE00106G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C3 H4 Ag N S2'
_chemical_formula_sum            'C3 H4 Ag N S2'
_chemical_formula_weight         226.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-03
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-01-16 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.230(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1792(3)
_cell_length_b                   6.38330(10)
_cell_length_c                   7.9535(2)
_cell_measurement_reflns_used    16892
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.7830
_cell_measurement_theta_min      2.1620
_cell_volume                     550.15(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      0.00 180.00   0.50    4.00    --    0.00  45.00   0.00  360
  2  \w      0.00 180.00   0.50    4.00    --    0.00  45.00 -90.00  360
  3  \w      0.00 180.00   0.50    4.00    --    0.00  45.00-180.00  360
  4  \w      0.00 180.00   0.50    4.00    --    0.00  45.00-270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239808000
_diffrn_orient_matrix_UB_12      -0.0398056000
_diffrn_orient_matrix_UB_13      0.0170632000
_diffrn_orient_matrix_UB_21      0.0293817000
_diffrn_orient_matrix_UB_22      -0.0236293000
_diffrn_orient_matrix_UB_23      0.0379032000
_diffrn_orient_matrix_UB_31      -0.0057135000
_diffrn_orient_matrix_UB_32      0.0457985000
_diffrn_orient_matrix_UB_33      0.0343134000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4156
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        14.440
_diffrn_reflns_theta_max         15.049
_diffrn_reflns_theta_min         2.165
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    5.015
_exptl_absorpt_correction_T_max  0.02015
_exptl_absorpt_correction_T_min  0.01369
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.001
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         13611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+3.0134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13017
_reflns_number_total             13611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00106g2.cif
_cod_data_source_block           kgf-24_2__autored
_cod_depositor_comments
'Adding full bibliography for 7246673--7246674.cif.'
_cod_database_code               7246673
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N S Ag'
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.954(5)
 0.046(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
;
_shelx_res_checksum              41723
_shelx_hkl_checksum              11582
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.230
_oxdiff_exptl_absorpt_empirical_full_min 0.511