Experimental and theoretical investigations of the NiII complex with N-phosphorylated thiourea iPrNHC(S)NHP(O)(OPh)2
Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Mitoraj, Mariusz P.; Kubisiak, Piotr; Brela, Mateusz; Garcia, Yann; CrystEngComm 15 (2013) 7845–; doi:10.1039/c3ce41195h

data_7211067
_publ_section_title
;
 Experimental and theoretical investigations of the NiII complex with
 N-phosphorylated thiourea iPrNHC(S)NHP(O)(OPh)2
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7845
_journal_paper_doi               10.1039/c3ce41195h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H19 N2 O3 P S'
_chemical_formula_sum            'C16 H19 N2 O3 P S'
_chemical_formula_weight         350.36
_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                92.032(11)
_cell_angle_beta                 92.940(10)
_cell_angle_gamma                111.728(13)
_cell_formula_units_Z            4
_cell_length_a                   9.8501(12)
_cell_length_b                   11.0661(18)
_cell_length_c                   17.707(2)
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.2938
_cell_measurement_theta_min      2.9484
_cell_volume                     1787.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method
;
'46 images, \D\F 2.0\%'
'84 images, \D\F 2.0\%'
;
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17578
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+1.6322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                4690
_reflns_number_total             6210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41195h.txt
_cod_data_source_block           safin229new
_cod_database_code               7211067