Tris[dimethyl (benzoylamido)phosphato-κ^2^<i>O</i>,<i>O</i>'](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')neodymium(III)
Kariaka, Nataliia S.; Trush, Victor A.; Medviediev, Volodymyr V.; Sliva, Tetyana Yu.; Amirkhanov, Vladimir M.; Acta Crystallographica Section E 69 (2013) m143–; doi:10.1107/S1600536813003462

data_2237532
_publ_section_title
;
 Tris[dimethyl
 (benzoylamido)phosphato-\k^2^<i>O</i>,<i>O</i>'](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')neodymium(III)
;
_journal_coeditor_code           NG5315
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m143
_journal_paper_doi               10.1107/S1600536813003462
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Nd (C9 H11 N O4 P)3 (C12 H8 N2)]'
_chemical_formula_moiety         'C39 H41 N5 Nd O12 P3'
_chemical_formula_sum            'C39 H41 N5 Nd O12 P3'
_chemical_formula_weight         1008.92
_chemical_name_systematic
'Tris[dimethyl (benzoylamido)phosphato-\k^2^<i>O</i>,<i>O</i>'](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')neodymium(III)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
  Olex2 1.1
  (compiled 2011.01.21 svn.r1625, GUI svn.r3464)
;
_cell_angle_alpha                106.915(3)
_cell_angle_beta                 104.977(3)
_cell_angle_gamma                104.125(3)
_cell_formula_units_Z            4
_cell_length_a                   13.0418(4)
_cell_length_b                   17.8453(7)
_cell_length_c                   21.8391(9)
_cell_measurement_reflns_used    12027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4387
_cell_measurement_theta_min      2.9821
_cell_volume                     4408.5(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52874
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.958
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         25698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                17831
_reflns_number_total             25698
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5315.cif
_cod_data_source_block           I
_cod_database_code               2237532
_cod_database_fobs_code          2237532