Bis(4-hydroxy-3-methoxybenzaldehyde thiosemicarbazonato-<i>N</i>^1^,<i>S</i>)nickel(II) tetraethanol solvate
Akinchan, Narayan T.; Abram, Ulrich; Acta Crystallographica Section C 56 (2000) 549–550; doi:10.1107/S0108270100001657

data_2010927
_publ_section_title
;
 Bis(4-hydroxy-3-methoxybenzaldehyde
 thiosemicarbazonato-<i>N</i>^1^,<i>S</i>)nickel(II) tetraethanol
 solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              549
_journal_page_last               550
_journal_paper_doi               10.1107/S0108270100001657
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni(C9 H10 N3 O2 S)2 ] , 4C2 H6 O'
_chemical_formula_moiety         'C18 H20 N6 O4 S2 Ni, 4C2 H6 O'
_chemical_formula_sum            'C26 H44 N6 Ni O8 S2'
_chemical_formula_weight         691.50
_chemical_name_systematic
;
 Bis(vanillin thiosemicarbazonato)nickel(II) ethanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.190(10)
_cell_angle_beta                 79.750(10)
_cell_angle_gamma                84.910(10)
_cell_formula_units_Z            1
_cell_length_a                   6.8940(10)
_cell_length_b                   10.6750(10)
_cell_length_c                   11.878(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      18.22
_cell_volume                     822.8(2)
_computing_cell_refinement       'SET4 in SDP  (Frenz, 1983)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0187
_diffrn_reflns_av_sigmaI/netI    .0157
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3560
_diffrn_reflns_theta_full        64.93
_diffrn_reflns_theta_max         64.93
_diffrn_reflns_theta_min         6.53
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  .536
_exptl_absorpt_correction_T_min  .503
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   'SDP (Frenz, 1983)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             366
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         .649
_refine_diff_density_min         -.590
_refine_ls_extinction_coef       .0154(19)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          .0531
_refine_ls_R_factor_gt           .0521
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.5715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1515
_reflns_number_gt                2695
_reflns_number_total             2792
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            os1098.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.5715P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.5715P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               2010927
_cod_database_fobs_code          2010927