Heavier alkaline earth metal complexes with phosphinoselenoic amides: evidence of direct M-Se contact (M = Ca, Sr, Ba).
Kottalanka, Ravi K.; Naktode, Kishor; Anga, Srinivas; Nayek, Hari Pada; Panda, Tarun K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4947–4956; doi:10.1039/c2dt32339g

data_7023822
_publ_section_title
;
 Heavier alkaline earth metal complexes with phosphinoselenoic amides:
 evidence of direct M-Se contact (M = Ca, Sr, Ba).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4947
_journal_page_last               4956
_journal_paper_doi               10.1039/c2dt32339g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C66 H74 K2 N2 O4 P2 Se2'
_chemical_formula_sum            'C66 H74 K2 N2 O4 P2 Se2'
_chemical_formula_weight         1257.33
_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                67.483(6)
_cell_angle_beta                 84.963(6)
_cell_angle_gamma                66.685(8)
_cell_formula_units_Z            1
_cell_length_a                   10.4891(10)
_cell_length_b                   13.1334(10)
_cell_length_c                   13.4628(8)
_cell_measurement_reflns_used    3651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.5729
_cell_measurement_theta_min      3.5608
_cell_volume                     1568.9(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1293
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11473
_diffrn_reflns_theta_full        70.72
_diffrn_reflns_theta_max         70.72
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63555
_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 2011,15:02:11)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0535P)^2^+0.6272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                4690
_reflns_number_total             5891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32339g.txt
_cod_data_source_block           shelxl3
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7023822