Bis(phosphinoselenoic amides) as versatile chelating ligands for alkaline earth metal (Mg, Ca, Sr and Ba) complexes: syntheses, structure and ε-caprolactone polymerisation.
Kottalanka, Ravi K.; Adimulam, Harinath; Bhattacharjee, Jayeeta; Vignesh Babu, H.; Panda, Tarun K.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8757–8766; doi:10.1039/c4dt00669k

data_7030392
_publ_section_title
;
 Bis(phosphinoselenoic amides) as versatile chelating ligands for alkaline
 earth metal (Mg, Ca, Sr and Ba) complexes: syntheses, structure and
 \e-caprolactone polymerisation.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8757
_journal_page_last               8766
_journal_paper_doi               10.1039/c4dt00669k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C26 H32 B2 N2 P2'
_chemical_formula_sum            'C26 H32 B2 N2 P2'
_chemical_formula_weight         456.10
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 91.387(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7050(6)
_cell_length_b                   13.7069(7)
_cell_length_c                   14.7809(7)
_cell_measurement_reflns_used    2522
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6325
_cell_measurement_theta_min      2.9881
_cell_volume                     2573.3(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0505
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        70.77
_diffrn_reflns_theta_max         70.77
_diffrn_reflns_theta_min         4.75
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                2985
_reflns_number_total             3221
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt00669k2.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
'Adding full bibliography for 7030386--7030393.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7030392