Chlorido{1-[2-(methylsulfanyl)phenyldiazenyl]naphtholato-κ^3^<i>O</i>,<i>N</i>,<i>S</i>}nickel(II)
Das, Purak; Biswas, Achintesh Narayan; Acta Crystallographica Section E 63 (2007) m2740–m2740; doi:10.1107/S1600536807049719

data_2215730
_publ_section_title
Chlorido{1-[2-(methylsulfanyl)phenyldiazenyl]naphtholato-\k^3^<i>O</i>,<i>N</i>,<i>S</i>}nickel(II)
_journal_coeditor_code           AT2422
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2740
_journal_page_last               m2740
_journal_paper_doi               10.1107/S1600536807049719
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C17 H19 N2 S) Cl]'
_chemical_formula_moiety         'C17 H13 Cl N2 Ni O S'
_chemical_formula_sum            'C17 H13 Cl N2 Ni O S'
_chemical_formula_weight         387.51
_chemical_name_systematic
Chlorido{1-[2-(methylsulfanyl)phenyldiazenyl]naphtholato-\k^3^O,N,S}nickel(II)
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.717(4)
_cell_length_b                   11.5393(14)
_cell_length_c                   4.6660(6)
_cell_measurement_reflns_used    2728
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.42
_cell_volume                     1546.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            13677
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.295
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.505
_refine_ls_abs_structure_details 'Flack (1983), with 1292 Freidel pairs'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2728
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2579
_reflns_number_total             2728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2422.cif
_cod_data_source_block           I
_cod_database_code               2215730
_cod_database_fobs_code          2215730