Tris{<i>N</i>-[bis(pyrrolidin-1-yl)phosphoryl]-2,2,2-trichloroacetamide}trichloridoerbium(III)
Znovjyak, Kateryna O.; Ovchynnikov, Vladimir A.; Shishkina, Svitlana V.; Sliva, Tetyana Yu.; Amirkhanov, Vladimir M.; Acta Crystallographica Section E 66 (2010) m447–; doi:10.1107/S1600536810010408

data_2225484
_publ_section_title
;
 Tris{<i>N</i>-[bis(pyrrolidin-1-yl)phosphoryl]-2,2,2-trichloroacetamide}trichloridoerbium(III)
;
_journal_coeditor_code           CV2699
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m447
_journal_paper_doi               10.1107/S1600536810010408
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Er Cl3(C10 H17 Cl3 N3 O2 P)3]'
_chemical_formula_moiety         'C30 H51 Cl12 Er N9 O6 P3'
_chemical_formula_sum            'C30 H51 Cl12 Er N9 O6 P3'
_chemical_formula_weight         1319.37
_chemical_name_systematic
;
Tris{<i>N</i>-[bis(pyrrolidin-1-yl)phosphoryl]-
2,2,2-trichloroacetamide}trichloridoerbium(III)
;
_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                95.461(5)
_cell_angle_beta                 91.937(5)
_cell_angle_gamma                106.405(5)
_cell_formula_units_Z            4
_cell_length_a                   15.285(5)
_cell_length_b                   19.442(5)
_cell_length_c                   20.283(5)
_cell_measurement_reflns_used    94170
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.48
_cell_measurement_theta_min      2.91
_cell_volume                     5744(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Burnett & Johnson, 1996; Farrugia, 1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76218
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.6735
_exptl_absorpt_correction_T_min  0.4807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            rose
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.750
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         33091
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                16787
_reflns_number_total             33091
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2699.cif
_cod_data_source_block           I
_cod_database_code               2225484
_cod_database_fobs_code          2225484