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

data_1566318
_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         'C40 H46 Ag2 N4 S4'
_chemical_formula_sum            'C40 H46 Ag2 N4 S4'
_chemical_formula_weight         926.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                77.7000(10)
_cell_angle_beta                 87.359(2)
_cell_angle_gamma                83.158(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1650(5)
_cell_length_b                   15.5778(9)
_cell_length_c                   16.2365(10)
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.69
_cell_volume                     2002.9(2)
_computing_cell_refinement       'COSMO (Bruker, V1.61, 2009)'
_computing_data_collection       'COSMO (Bruker, V1.61, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16344
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.655
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0610
_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^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6302
_reflns_number_total             8657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            s9.cif
_cod_data_source_block           18zs_boo_so10_0m
_cod_database_code               1566318
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.696
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Ag2, S3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, S2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C35(H35), C25(H25), C3(H3), C30(H30), C33(H33), C16(H16),
 C5(H5), C23(H23)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C),
 C37(H37A,H37B,H37C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C8(H8A,H8B,H8C), C42(H42A,
 H42B,H42C), C41(H41A,H41B,H41C)
;
_shelx_res_checksum              95455
_shelx_hkl_checksum              51028
_olex2_diffrn_ambient_temperature_device 'an Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'