{2-(2-Pyridyl)-5-[(2-pyridylmethylidene)aminomethyl]-1,3-oxazoline-κ^4^<i>N</i>}bis(thiocyanato-κ<i>N</i>)nickel(II)
Hai-Ying Fu; Jian-Min Dou; Da-Cheng Li; Da-Qi Wang; Acta Crystallographica Section E 63 (2007) m1793–m1795; doi:10.1107/S1600536807022015

data_2214357
_publ_section_title
{2-(2-Pyridyl)-5-[(2-pyridylmethylidene)aminomethyl]-1,3-oxazoline-\k^4^<i>N</i>}bis(thiocyanato-\k<i>N</i>)nickel(II)
_journal_coeditor_code           OM2112
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1793
_journal_page_last               m1795
_journal_paper_doi               10.1107/S1600536807022015
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (N C S)2 (C15 H16 N4 O)]'
_chemical_formula_moiety         'C17 H16 N6 Ni O S2'
_chemical_formula_sum            'C17 H16 N6 Ni O S2'
_chemical_formula_weight         443.19
_chemical_name_systematic
;
{2-(2-Pyridyl)-5-[(2-pyridylmethylidene)aminomethyl]-1,3-
oxazoline-\k^4^N}bis(thiocyanato-\kN)nickel(II)
;
_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                   8.524(5)
_cell_length_b                   15.044(9)
_cell_length_c                   15.218(9)
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.733
_cell_measurement_theta_min      2.390
_cell_volume                     1951(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9991
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.7172
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.357
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0558
_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^)+(0.087P)^2^+1.7567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                2429
_reflns_number_total             3427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2112.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_original_cell_volume        1951.4(19)
_cod_database_code               2214357
_cod_database_fobs_code          2214357