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_7045187
_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         'C42 H48 Ag2 N6 O6 Se2'
_chemical_formula_sum            'C42 H48 Ag2 N6 O6 Se2'
_chemical_formula_weight         1106.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-29
_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                88.5820(10)
_cell_angle_beta                 86.2480(10)
_cell_angle_gamma                67.0560(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9911(2)
_cell_length_b                   11.3232(3)
_cell_length_c                   20.9293(5)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.46
_cell_volume                     2175.76(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 0.998
_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  0.0752
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35941
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.564
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.6903
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0628 before and 0.0517 after correction. The Ratio of minimum to maximum transmission is 0.7849. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0201P)^2^+4.7338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6121
_reflns_number_total             9569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04243d2.cif
_cod_data_source_block           jsr015_0m
_cod_depositor_comments
'Adding full bibliography for 7045187--7045191.cif.'
_cod_database_code               7045187
_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
 Sof(O6B)=1-FVAR(1)
 Sof(O6A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C8(H8), C2(H2), C38(H38), C6(H6), C3(H3), C36(H36), C27(H27),
 C23(H23), C24(H24), C15(H15), C17(H17)
3.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C12(H12A,H12B,H12C), C10(H10A,H10B,
 H10C), C33(H33A,H33B,H33C), C11(H11A,H11B,H11C), C42(H42A,H42B,H42C), C41(H41A,
 H41B,H41C), C40(H40A,H40B,H40C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              2928
_olex2_submission_special_instructions 'No special instructions were received'