Bis(4-hydroxy-3-methoxybenzaldehyde 4-phenylthiosemicarbazonato-<i>N</i>^1^,<i>S</i>)nickel(II)
de Oliveira, Adriano Bof; Feitosa, Bárbara Regina Santos; Näther, Christian; Jess, Inke; Acta Crystallographica Section E 70 (2014) m195–; doi:10.1107/S1600536814009027

data_2239514
_publ_section_title
;
 Bis(4-hydroxy-3-methoxybenzaldehyde
 4-phenylthiosemicarbazonato-<i>N</i>^1^,<i>S</i>)nickel(II)
;
_journal_coeditor_code           LR2126
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m195
_journal_paper_doi               10.1107/S1600536814009027
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C15 H14 N3 O2 S)2]'
_chemical_formula_moiety         'C30 H28 N6 Ni O4 S2'
_chemical_formula_sum            'C30 H28 N6 Ni O4 S2'
_chemical_formula_weight         659.41
_chemical_name_common
;Bis(4-hydroxy-3-methoxybenzaldehyde
4-phenylthiosemicarbazonato-<i>N</i>^1^,S)nickel(II)
;
_chemical_name_systematic
;
Bis(4-hydroxy-3-methoxybenzaldehyde
4-phenylthiosemicarbazonato-<i>N</i>^1^,<i>S</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                98.514(4)
_cell_angle_beta                 92.062(5)
_cell_angle_gamma                102.698(5)
_cell_formula_units_Z            1
_cell_length_a                   6.8080(4)
_cell_length_b                   7.5569(4)
_cell_length_c                   14.3902(8)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.43
_cell_volume                     712.47(7)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2008)'
_computing_data_reduction        '<i>X-RED32</i> (Stoe & Cie, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3117
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.8002
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0482P)^2^+0.0121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                2539
_reflns_number_total             2539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lr2126sup1.cf
_cod_data_source_block           I
_cod_database_code               2239514
_cod_database_fobs_code          2239514