Transition metal complexes with thiosemicarbazide-based ligands. LIII. [4-(2-Diphenylphosphino-α-ethoxybenzyl-κ<i>P</i>)-<i>S</i>-methyl-1-(4-oxidopent-3-en-4-ylidene-κ<i>O</i>)thiosemicarbazido-κ^2^<i>N</i>^1^,<i>N</i>^4^]nickel(II)
Drašković, Bojana M.; Bogdanović, Goran A.; Leovac, Vukadin M.; Brčeski, Ilija D.; Poleti, Dejan; Acta Crystallographica Section C 62 (2006) m319–m322; doi:10.1107/S0108270106018932

data_2015399
_publ_section_title
;Transition metal complexes with thiosemicarbazide-based ligands. LIII.
 [4-(2-Diphenylphosphino-\a-ethoxybenzyl-\k<i>P</i>)-<i>S</i>-methyl-1-(4-oxidopent-3-en-4-ylidene-\k<i>O</i>)thiosemicarbazido-\k^2^<i>N</i>^1^,<i>N</i>^4^]nickel(II)
;
_journal_coeditor_code           AV3009
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m319
_journal_page_last               m322
_journal_paper_doi               10.1107/S0108270106018932
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C28 H30 N3 O2 P S)]'
_chemical_formula_moiety         'C28 H30 N3 Ni O2 P S'
_chemical_formula_sum            'C28 H30 N3 Ni O2 P S'
_chemical_formula_weight         562.29
_chemical_name_systematic
;
[4-(2-diphenylphosphino-\a-ethoxybenzyl-\kP)-S-methyl-1-(4-oxo-2-
pentyl-\kO)thiosemicarbazido-\k^2^N^1^,N^4^]nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.81(2)
_cell_angle_beta                 73.56(2)
_cell_angle_gamma                68.26(2)
_cell_formula_units_Z            4
_cell_length_a                   11.974(3)
_cell_length_b                   12.531(2)
_cell_length_c                   20.827(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.87
_cell_measurement_theta_min      11.96
_cell_volume                     2765.9(14)
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11363
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.7558
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(PLATON; Spek, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                6782
_reflns_number_total             10824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2765.9(12)
_cod_database_code               2015399
_cod_database_fobs_code          2015399