Metal complexes of ditopic dithiophosphonate ligands built on a naphthalenediimide core
Radu F. Semeniuc; Robert R. Baum; Jedidiah J. Veach; Kraig A. Wheeler; Perry J. Pellechia; Inorganica Chimica Acta 400 (2013) 228–238; doi:

data_1516953
_publ_section_title
;
 Metal complexes of ditopic dithiophosphonate ligands built on a
 naphthalenediimide core
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              228
_journal_page_last               238
_journal_volume                  400
_journal_year                    2013
_chemical_formula_moiety         'C88 H72 N4 O16 P4 S8 Sn2, 2(C H2 Cl2)'
_chemical_formula_sum            'C90 H76 Cl4 N4 O16 P4 S8 Sn2'
_chemical_formula_weight         2229.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.540(1)
_cell_angle_beta                 88.133(1)
_cell_angle_gamma                71.074(1)
_cell_formula_units_Z            1
_cell_length_a                   10.9684(2)
_cell_length_b                   12.3642(2)
_cell_length_c                   17.6112(3)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      5.023
_cell_volume                     2256.71(7)
_computing_cell_refinement       'SMART (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction
;
'SAINT (Bruker, 2002) and XPREP (Bruker, 2001)'  
;
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and amega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48175
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    8.470
_exptl_absorpt_correction_T_max  0.2369
_exptl_absorpt_correction_T_min  0.0241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.05(Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.3736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                7974
_reflns_number_total             8339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-228-238-4.cif
_cod_data_source_block           3a-[SnPh2]
_cod_database_code               1516953