1,2,4-Diazaphospholide complexes of yttrium(iii), dysprosium(iii), erbium(iii), and europium(ii,iii): synthesis, X-ray structural characterization, and EPR analysis.
Wang, Yongli; Guo, Wenzhen; Liu, Dongling; Yang, Ying; Zheng, Wenjun; Dalton transactions (Cambridge, England : 2003) 45 (2016) 899–903; doi:10.1039/c5dt04285b

data_7037620
_publ_section_title
;
 1,2,4-Diazaphospholide complexes of yttrium(iii), dysprosium(iii),
 erbium(iii), and europium(ii,iii): synthesis, X-ray structural
 characterization, and EPR analysis.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              899
_journal_page_last               903
_journal_paper_doi               10.1039/c5dt04285b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C38 H70 N6 O2 P3 Y'
_chemical_formula_sum            'C38 H70 N6 O2 P3 Y'
_chemical_formula_weight         824.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.581(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6548(8)
_cell_length_b                   12.8018(6)
_cell_length_c                   20.0600(9)
_cell_measurement_reflns_used    2096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.139
_cell_measurement_theta_min      3.364
_cell_volume                     4675.6(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.664
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0460P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.264
_reflns_Friedel_fraction_full    0.279
_reflns_Friedel_fraction_max     0.264
_reflns_number_gt                3382
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04285b2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 7037620--7037625.cif.'
_cod_database_code               7037620
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.860
_shelxl_version_number           2013-2
_shelx_res_checksum              43012