Crystal structure of [1-(3-ethoxy-2-oxidobenzylidene-κ<i>O</i>^2^)-4-phenylthiosemicarbazidato-κ^2^<i>N</i>^1^,<i>S</i>](triphenylphosphane-κ<i>P</i>)nickel(II)
Karpagam, B.; Chakkaravarthi, G.; Rajagopal, G.; Acta Crystallographica Section E 71 (2015) m230–m231; doi:10.1107/S2056989015021660

data_2241333
_publ_section_title
;
 Crystal structure of
 [1-(3-ethoxy-2-oxidobenzylidene-\k<i>O</i>^2^)-4-phenylthiosemicarbazidato-\k^2^<i>N</i>^1^,<i>S</i>](triphenylphosphane-\k<i>P</i>)nickel(II)
;
_journal_coeditor_code           FF2143
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m230
_journal_page_last               m231
_journal_paper_doi               10.1107/S2056989015021660
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (C16 H15 N3 O2 S) (C18 H15 P)]'
_chemical_formula_moiety         'C34 H30 N3 Ni O2 P S'
_chemical_formula_sum            'C34 H30 N3 Ni O2 P S'
_chemical_formula_weight         634.35
_chemical_name_systematic
'[1-(3-Ethoxy-2-oxidobenzylidene-\k<i>O</i>^2^)-4-phenylthiosemicarbazidato-\k^2^<i>N</i>^1^,<i>S</i>](triphenylphosphane-\k<i>P</i>)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.9580(10)
_cell_angle_beta                 73.756(2)
_cell_angle_gamma                71.6540(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7290(2)
_cell_length_b                   12.9770(3)
_cell_length_c                   14.0120(2)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     1475.91(5)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32169
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.23
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.8533
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0392P)^2^+0.3532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                6002
_reflns_number_total             7289
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2143sup1.cif
_cod_data_source_block           I
_cod_database_code               2241333
_cod_database_fobs_code 2241333