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_7030389
_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         'C38 H48 Ca N2 O3 P2 Se2'
_chemical_formula_sum            'C38 H48 Ca N2 O3 P2 Se2'
_chemical_formula_weight         840.72
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.675(7)
_cell_angle_beta                 101.705(8)
_cell_angle_gamma                106.697(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8642(10)
_cell_length_b                   13.4955(12)
_cell_length_c                   16.8868(12)
_cell_measurement_reflns_used    5224
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.6558
_cell_measurement_theta_min      2.8711
_cell_volume                     1960.4(4)
_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'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12666
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    4.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17971
_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    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+24.6166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2537
_reflns_number_gt                5054
_reflns_number_total             6651
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt00669k2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030386--7030393.cif.
;
_cod_original_cell_volume        1960.4(3)
_cod_database_code               7030389