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_7045191
_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         'C54 H72 Ag N4 Se2, C F3 O3 S'
_chemical_formula_sum            'C55 H72 Ag F3 N4 O3 S Se2'
_chemical_formula_weight         1192.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.124(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3769(15)
_cell_length_b                   16.6884(12)
_cell_length_c                   20.722(2)
_cell_measurement_reflns_used    9076
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.69
_cell_measurement_theta_min      3.08
_cell_volume                     6115.6(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            132559
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.668
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0574 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.7971. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0393
_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^)+39.1111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5719
_reflns_number_total             6222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04243d2.cif
_cod_data_source_block           jsr010_0ma_sq
_cod_depositor_comments
'Adding full bibliography for 7045187--7045191.cif.'
_cod_original_cell_volume        6115.7(9)
_cod_database_code               7045191
_shelx_shelxl_version_number     2016/6
_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. Others
 Fixed Sof: S1(0.5) O3(0.5) O1(0.5) F2(0.5) O2(0.5) F3(0.5) F1(0.5) C28(0.5)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C23(H23), C14(H14), C11(H11)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C6(H6), C20(H20), C3(H3), C19(H19), C8(H8), C7(H7)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C10(H10A,H10B,
 H10C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C12(H12A,
 H12B,H12C)
;
_shelx_res_checksum              13771
_shelx_fab_checksum              31227
_olex2_submission_special_instructions 'No special instructions were received'