Peptide-Functionalized Organotin Sulfide Clusters
Rinn, Niklas; Berndt, Jan-Philipp; Kreher, Annikka; Hrdina, Radim; Reinmuth, Matthias; Schreiner, Peter R.; Dehnen, Stefanie; Organometallics 35 (2016) 3215–; doi:10.1021/acs.organomet.6b00561

data_4086719
_publ_section_title
;
 Peptide-Functionalized Organotin Sulfide Clusters
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3215
_journal_paper_doi               10.1021/acs.organomet.6b00561
_journal_volume                  35
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C42 H60 N6 O2 S5 Sn4, 3(O)'
_chemical_formula_sum            'C42 H60 N6 O5 S5 Sn4'
_chemical_formula_weight         1364.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1594(3)
_cell_length_b                   18.4601(5)
_cell_length_c                   32.6848(10)
_cell_measurement_reflns_used    25020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1.25
_cell_measurement_theta_min      23.37
_cell_volume                     6733.2(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  IPDS2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            52091
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.798
_diffrn_reflns_theta_min         1.928
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.9044
_exptl_transmission_factor_min   0.8015
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 2722 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         14240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                8450
_reflns_number_total             14240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00561_si_002.cif
_cod_data_source_block           p21_sq
_cod_database_code               4086719
_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.a Ternary CH refined with riding coordinates:
 C29(H29), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C40(H40A,H40B), C19(H19A,H19B), C4(H4A,H4B), C25(H25A,H25B),
 C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C34(H34), C36(H36), C14(H14), C15(H15), C13(H13),
 C32(H32), C33(H33), C35(H35)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C),
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C42(H42A,H42B,
 H42C), C3(H3A,H3B,H3C), C24(H24A,H24B,H24C), C39(H39A,H39B,H39C), C38(H38A,
 H38B,H38C)
;
_shelx_res_checksum              12512
_shelx_hkl_checksum              80269
_shelx_fab_checksum              2072
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'