Ammine[2-hydroxy-1-naphthaldehyde 4-piperidylthiosemicarbazonato]nickel(II)
Valdés-Martínez, Jesús; Hernández-Ortega, Simón; Bautista Jimenez, Victor; Acta Crystallographica Section E 58 (2002) m710–m711; doi:10.1107/S1600536802020184

data_2201506
_publ_section_title
;
 Ammine[2-hydroxy-1-naphthaldehyde
 4-piperidylthiosemicarbazonato]nickel(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m710
_journal_page_last               m711
_journal_paper_doi               10.1107/S1600536802020184
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni (C17 H17 N3 O S) (N H3)]'
_chemical_formula_moiety         'C17 H20 N4 Ni O S'
_chemical_formula_sum            'C17 H20 N4 Ni O S'
_chemical_formula_weight         387.14
_chemical_name_systematic
;
Ammine[2-hydroxy-1-naphthaldehyde 4-piperidylthiosemicarbazonato]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                97.08
_cell_angle_beta                 93.70
_cell_angle_gamma                93.36
_cell_formula_units_Z            2
_cell_length_a                   9.4240(10)
_cell_length_b                   9.4820(10)
_cell_length_c                   9.6680(10)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      2.92
_cell_volume                     853.61(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'PLATON (Spek, 1999) and MERCURY 1.1 (Bruno et al., 2002)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4/PC'
_diffrn_measurement_method       \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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3219
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.7698
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
based on measured indexed crystal faces (SHELXTL; Sheldrick, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.0722P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                2435
_reflns_number_total             3018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2201506
_cod_database_fobs_code          2201506