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_7211068
_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         'C32 H36 N4 Ni O6 P2 S2'
_chemical_formula_sum            'C32 H36 N4 Ni O6 P2 S2'
_chemical_formula_weight         757.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.435(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.060(2)
_cell_length_b                   10.7171(10)
_cell_length_c                   13.9639(13)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5549
_cell_measurement_theta_min      2.9192
_cell_volume                     1804.8(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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '61 images, \D\F 2.5\%'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9499
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0565P)^2^+0.6995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2761
_reflns_number_total             3334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41195h.txt
_cod_data_source_block           safin238
_cod_original_cell_volume        1804.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7211068