N-(2,6-Dimethylphenyl)diphenylphosphinamine chalcogenides (S, Se) and a zirconium complex possessing phosphanylamide in the coordination sphere
Naktode, Kishor; Kottalanka, Ravi K.; Panda, Tarun K.; New Journal of Chemistry 36 (2012) 2280–; doi:10.1039/c2nj40646b

data_7052961
_publ_section_title
;
 N-(2,6-Dimethylphenyl)diphenylphosphinamine chalcogenides (S, Se) and a
 zirconium complex possessing phosphanylamide in the coordination sphere
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2280
_journal_paper_doi               10.1039/c2nj40646b
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C20 H20 N P S'
_chemical_formula_sum            'C20 H20 N P S'
_chemical_formula_weight         337.40
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8572(2)
_cell_length_b                   11.8572(2)
_cell_length_c                   12.3816(3)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.80
_cell_measurement_theta_min      3.73
_cell_volume                     1740.77(6)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'supernova Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3803
_diffrn_reflns_theta_full        70.80
_diffrn_reflns_theta_max         70.80
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.0426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                2316
_reflns_number_total             2402
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2nj40646b.txt
_cod_data_source_block           exp_782
_cod_original_sg_symbol_H-M      'P 41 '
_cod_database_code               7052961