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_7223497
_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            'C58 H100 N8 Se2 Si4 Sn2'
_chemical_formula_weight         1417.11
_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                96.409(5)
_cell_angle_beta                 91.916(5)
_cell_angle_gamma                110.364(5)
_cell_formula_units_Z            2
_cell_length_a                   13.142(5)
_cell_length_b                   14.843(5)
_cell_length_c                   18.533(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3357.9(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_unetI/netI     0.2200
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38212
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.801
_diffrn_reflns_theta_min         1.109
_exptl_absorpt_coefficient_mu    1.940
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1456
_refine_diff_density_max         6.336
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.0051(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         12769
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.0908
_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^)+(0.1298P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5897
_reflns_number_total             12769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra24280k2.cif
_cod_data_source_block           shelx
_cod_database_code               7223497
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15396