{2-[(2-Carbamothiolylhydrazin-1-ylidene-κ^2^<i>N</i>^1^,<i>S</i>)methyl]-6-hydroxyphenolato-κ<i>O</i>^1^}(triphenylphosphine-κ<i>P</i>)nickel(II) chloride
Shawish, Hana Bashir; Tan, Kong Wai; Maah, M. Jamil; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1074–; doi:10.1107/S1600536810031065

data_2227203
_publ_section_title
;
 {2-[(2-Carbamothiolylhydrazin-1-ylidene-\k^2^<i>N</i>^1^,<i>S</i>)methyl]-6-hydroxyphenolato-\k<i>O</i>^1^}(triphenylphosphine-\k<i>P</i>)nickel(II)
 chloride
;
_journal_coeditor_code           BT5315
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1074
_journal_paper_doi               10.1107/S1600536810031065
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C8 H8 N3 O2 S) (C18 H15 P)] Cl'
_chemical_formula_moiety         'C26 H23 N3 Ni O2 P S +, Cl -'
_chemical_formula_sum            'C26 H23 Cl N3 Ni O2 P S'
_chemical_formula_weight         566.66
_chemical_name_systematic
;
{2-[(2-Carbamothiolylhydrazin-1-ylidene-\k^2^<i>N</i>^1^,<i>S</i>)methyl]-6-
hydroxyphenolato-\k<i>O</i>^1^}(triphenylphosphine-\k<i>P</i>)nickel(II)
chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7902(4)
_cell_length_b                   14.6791(7)
_cell_length_c                   21.7410(11)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.8
_cell_volume                     2486.2(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24072
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.8150
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details 'Flack (1983), 2468 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0320P)^2^+0.4343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                5490
_reflns_number_total             5703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5315.cif
_cod_data_source_block           I
_cod_database_code               2227203
_cod_database_fobs_code          2227203