Bis[(3-hydroxy-2-naphthyl)(2-pyridylmethylenehydrazono)methanolato]nickel(II)
Wenjun Kang; Shizhu Sun; Dacheng Li; Daqi Wang; Jianmin Dou; Acta Crystallographica Section E 63 (2007) m2667–m2667; doi:10.1107/S1600536807047770

data_2215859
_publ_section_title
Bis[(3-hydroxy-2-naphthyl)(2-pyridylmethylenehydrazono)methanolato]nickel(II)
_journal_coeditor_code           CV2309
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2667
_journal_page_last               m2667
_journal_paper_doi               10.1107/S1600536807047770
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C17 H12 N3 O2)2]'
_chemical_formula_moiety         'C34 H24 N6 Ni O4'
_chemical_formula_sum            'C34 H24 N6 Ni O4'
_chemical_formula_weight         639.30
_chemical_name_systematic
;
Bis[(3-hydroxy-2-naphthyl)(2-pyridylmethylenehydrazono)methanolato]nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.686(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.257(3)
_cell_length_b                   11.653(3)
_cell_length_c                   11.938(3)
_cell_measurement_reflns_used    3186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.895
_cell_measurement_theta_min      2.443
_cell_volume                     2955.9(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART 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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14859
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0602P)^2^+0.6517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                3068
_reflns_number_total             5202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2309.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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        2955.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215859
_cod_database_fobs_code          2215859