Synthesis, spectroscopic studies and structural systematics of phosphine oxide complexes with Group II metal (beryllium?barium) nitrates
Davis, Martin F.; Levason, William; Ratnani, Raju; Reid, Gillian; Webster, Michael; New Journal of Chemistry 30 (2006) 782–; doi:10.1039/b600301j

data_7052249
_publ_section_title
;
 Synthesis, spectroscopic studies and structural systematics of
 phosphine oxide complexes with Group II metal (beryllium?barium)
 nitrates
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              782
_journal_paper_doi               10.1039/b600301j
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C36 H30 Be N2 O8 P2'
_chemical_formula_structural     'Be (N O3)2 (C18 H15 O P)2'
_chemical_formula_sum            'C36 H30 Be N2 O8 P2'
_chemical_formula_weight         689.57
_chemical_name_systematic
;
Bis(nitrato-O)bis(triphenylphosphine oxide-O)beryllium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-12-16
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.868(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.272(3)
_cell_length_b                   9.579(2)
_cell_length_c                   34.807(7)
_cell_measurement_reflns_used    6617
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3424.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'area detector, Nonius Kappa ccd'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            31143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2003). SADABS. Version 2.10. Bruker AXS Inc.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+1.1698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                2538
_reflns_number_total             5996
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b600301j.txt
_cod_data_source_block           05mfd037
_cod_original_cell_volume        3424.3(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7052249