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_7023818
_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         'C25 H22 N P Se, C4 H8 O'
_chemical_formula_sum            'C29 H30 N O P Se'
_chemical_formula_weight         518.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 116.921(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4326(8)
_cell_length_b                   14.8835(14)
_cell_length_c                   20.239(2)
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.86
_cell_measurement_theta_min      3.85
_cell_volume                     2533.4(4)
_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, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10946
_diffrn_reflns_theta_full        70.86
_diffrn_reflns_theta_max         70.86
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63153
_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    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0792P)^2^+2.8004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                3737
_reflns_number_total             4807
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt32339g.txt
_cod_data_source_block           exp_1344
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7023818