Mixed guanidinato-amido Ge(IV) and Sn(IV) complexes with Ge=E (E = S, Se) double bond and SnS4, Sn2Se2 rings†
Barman, Milan Kumar; Nembenna, Sharanappa; RSC Adv.  (2015) –; doi:10.1039/C5RA24280K

data_7223496
_publ_section_title
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 Mixed guanidinato-amido Ge(IV) and Sn(IV) complexes with Ge=E (E = S, Se)
 double bond and SnS4, Sn2Se2 rings&#x2020;
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_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA24280K
_journal_year                    2015
_chemical_formula_sum            'C31 H54 N4 O0.5 S4 Si2 Sn'
_chemical_formula_weight         793.89
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-11 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                106.217(5)
_cell_angle_beta                 107.376(4)
_cell_angle_gamma                94.718(4)
_cell_formula_units_Z            4
_cell_length_a                   12.328(3)
_cell_length_b                   18.377(4)
_cell_length_c                   18.647(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3807.5(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41667
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.552
_diffrn_reflns_theta_min         1.173
_exptl_absorpt_coefficient_mu    0.981
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1656
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         14103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+1.0945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8844
_reflns_number_total             14103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra24280k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3807.8(15)
_cod_database_code               7223496
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              21332