(6-Hydroxy-2-{[2-(<i>N</i>-methylcarbamothiolyl)hydrazin-1-ylidene-κ^2^<i>N</i>^1^,<i>S</i>]methyl}phenolato-κ<i>O</i>^1^)(triphenylphosphane-κ<i>P</i>)nickel(II) chloride
Shawish, Hana Bashir; Maah, M. Jamil; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1366–; doi:10.1107/S1600536810039292

data_2228128
_publ_section_title
;
 (6-Hydroxy-2-{[2-(<i>N</i>-methylcarbamothiolyl)hydrazin-1-ylidene-\k^2^<i>N</i>^1^,<i>S</i>]methyl}phenolato-\k<i>O</i>^1^)(triphenylphosphane-\k<i>P</i>)nickel(II)
 chloride
;
_journal_coeditor_code           XU5041
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1366
_journal_paper_doi               10.1107/S1600536810039292
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C9 H10 N3 O2 S) (C18 H15 P)] Cl'
_chemical_formula_moiety         'C27 H25 N3 Ni O2 P S +, Cl -'
_chemical_formula_sum            'C27 H25 Cl N3 Ni O2 P S'
_chemical_formula_weight         580.69
_chemical_name_systematic
;
(6-Hydroxy-2-{[2-(<i>N</i>-methylcarbamothiolyl)hydrazin-1-ylidene-
\k^2^<i>N</i>^1^,<i>S</i>]methyl}phenolato-\k<i>O</i>^1^)(triphenylphosphane-
\k<i>P</i>)nickel(II) chloride
;
_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                 113.9610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7781(15)
_cell_length_b                   10.6306(10)
_cell_length_c                   17.0020(15)
_cell_measurement_reflns_used    3978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.3
_cell_volume                     2606.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23696
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.7847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Triangular block'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5971
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+0.1986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                4428
_reflns_number_total             5971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5041.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228128
_cod_database_fobs_code          2228128