Diverse silver(i) coordination chemistry with cyclic selenourea ligands.
Perras, Justin H.; Mezibroski, Stefan M. J.; Wiebe, Matthew A.; Ritch, Jamie S.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1471–1478; doi:10.1039/c7dt04243d

data_7045188
_publ_section_title
;
 Diverse silver(i) coordination chemistry with cyclic selenourea ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1471
_journal_page_last               1478
_journal_paper_doi               10.1039/c7dt04243d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C44 H48 Ag2 F6 N4 O6 S2 Se2, 2(C4 H8 O)'
_chemical_formula_sum            'C52 H64 Ag2 F6 N4 O8 S2 Se2'
_chemical_formula_weight         1424.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
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2017-11-03 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0155(17)
_cell_length_b                   13.1699(12)
_cell_length_c                   25.257(3)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.54
_cell_volume                     5659.9(10)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.924
_diffrn_reflns_theta_min         2.535
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.7254
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0441 before and 0.0409 after correction. The Ratio of minimum to maximum transmission is 0.9025. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0217P)^2^+17.8465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4469
_reflns_number_total             6127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04243d2.cif
_cod_data_source_block           jsr009_0ma
_cod_depositor_comments
'Adding full bibliography for 7045187--7045191.cif.'
_cod_original_cell_volume        5660.0(10)
_cod_database_code               7045188
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.718
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25B-C26B = C26A-C25A = C24B-C25B = C25A-C24A = C23B-C24B = C24A-C23A
 1.54 with sigma of 0.02
 O4A-C23A = O4B-C26B = O4B-C23B = O4A-C26A
 1.44 with sigma of 0.02
 O4B-C23B = O4B-C26B = O4A-C26A = O4A-C23A
 1.44 with sigma of 0.01
 C24A-C23A = C23B-C24B = C24B-C25B = C25A-C24A = C26A-C25A = C25B-C26B
 1.54 with sigma of 0.01
3. Others
 Sof(O4A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=1-FVAR(1)
 Sof(O4B)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=
 Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B), C23B(H23C,
 H23D), C24B(H24C,H24D), C25B(H25C,H25D), C26B(H26C,H26D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              26794
_olex2_submission_special_instructions 'No special instructions were received'