N,N′-Diarylformamidine Dithiocarbamate Ag(I) Cluster and Coordination Polymer
Oladipo, Segun D.; Omondi, Bernard; Molbank 2022 (2022) M1327–; doi:10.3390/M1327

data_1566319
_publ_section_title
;
 N,N&#x2032;-Diarylformamidine Dithiocarbamate Ag(I) Cluster and
 Coordination Polymer
;
_journal_issue                   1
_journal_name_full               Molbank
_journal_page_first              M1327
_journal_paper_doi               10.3390/M1327
_journal_volume                  2022
_journal_year                    2022
_chemical_formula_moiety         'C156 H210 Ag6 N12 S12'
_chemical_formula_sum            'C156 H210 Ag6 N12 S12'
_chemical_formula_weight         3285.29
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   30.0941(6)
_cell_length_b                   30.0941(6)
_cell_length_c                   50.6555(11)
_cell_measurement_reflns_used    9504
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.22
_cell_volume                     39730.1(14)
_computing_cell_refinement       'APEX2, Ver. 2011.4-1 [1]'
_computing_data_collection       'APEX2, Ver. 2011.4-1 [1]'
_computing_data_reduction        'APEX2, Ver. 2011.4-1 [1]'
_computing_molecular_graphics    'ORTEP-3 [3]'
_computing_publication_material  'SHELXL-2014/7 [2]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'SHELXL-2014/7 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            91820
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         1.614
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2012'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             15336
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         17643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10880
_reflns_number_total             17643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            s8.cif
_cod_data_source_block           AgDIsoFMDThio
_cod_original_cell_volume        39730(2)
_cod_database_code               1566319
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              1320
_shelx_hkl_checksum              58750
_shelx_fab_checksum              89311