Ferrocenyl thiazolidine-2-thione ornamented 1D coordination polymers derived from coinage metal halides and pseudohalides
Singh, Ayushi; Trivedi, Manoj; Kociok-Köhn, Gabriele; Singh, Ashish Kumar; Muddassir, Mohd.; Kumar, Abhinav; CrystEngComm 23 (2021) 7794–7804; doi:10.1039/D1CE01147B

data_7243639
_publ_section_title
;
 Ferrocenyl thiazolidine-2-thione ornamented 1D coordination polymers
 derived from coinage metal halides and pseudohalides
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7794
_journal_page_last               7804
_journal_paper_doi               10.1039/D1CE01147B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C15 H15 Ag Fe N2 S2'
_chemical_formula_sum            'C15 H15 Ag Fe N2 S2'
_chemical_formula_weight         451.13
_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_method           SHELXL-2018/3
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.689(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0463(4)
_cell_length_b                   9.80453(19)
_cell_length_c                   9.3793(2)
_cell_measurement_reflns_used    14154
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0740
_cell_measurement_theta_min      3.3510
_cell_volume                     1630.74(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector
'CCD plate'_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26696
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.332
_diffrn_reflns_theta_min         3.033
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/acetonitrile'
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.487
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0178P)^2^+1.4210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4092
_reflns_number_total             4520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01147b2.cif
_cod_data_source_block           FcAgCN
_cod_depositor_comments
'Adding full bibliography for 7243638--7243640.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243639
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.388
_shelx_estimated_absorpt_t_max   0.684
_oxdiff_exptl_absorpt_empirical_full_min 0.811
_oxdiff_exptl_absorpt_empirical_full_max 1.601
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              27701
_shelx_hkl_checksum              88340