[<i>N</i>'-(1,3-Dioxoindan-2-ylidene)-2-oxidobenzohydrazidato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>]tripyridinenickel(II) pyridine solvate
Liu, Wei-Sheng; Wu, Da-Xiang; Chen, Jia-Yu; Wang, Hui-Juan; Tang, Xiao-Liang; Acta Crystallographica Section E 64 (2008) m1088–; doi:10.1107/S1600536808023489

data_2219067
_publ_section_title
;[<i>N</i>'-(1,3-Dioxoindan-2-ylidene)-2-oxidobenzohydrazidato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>]tripyridinenickel(II)
 pyridine solvate
;
_journal_coeditor_code           IS2292
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1088
_journal_paper_doi               10.1107/S1600536808023489
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C16 H8 N2 O4) (C5 H5 N)3], C5 H5 N'
_chemical_formula_moiety         'C31 H23 N5 Ni O4, C5 H5 N'
_chemical_formula_sum            'C36 H28 N6 Ni O4'
_chemical_formula_weight         667.35
_chemical_name_systematic
;
[<i>N</i>'-(1,3-Dioxoindan-2-ylidene)-2-oxidobenzohydrazidato-
\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>]tripyridinenickel(II) pyridine solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   17.1945(13)
_cell_length_b                   17.6887(13)
_cell_length_c                   21.4633(16)
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.49
_cell_measurement_theta_min      2.22
_cell_volume                     6528.0(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36292
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0380
_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^)+(0.031P)^2^+1.8991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                4248
_reflns_number_total             7115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2292.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_database_code               2219067
_cod_database_fobs_code          2219067