(8-Quinolinol-κ^2^<i>N</i>,<i>O</i>)bis(8-quinolinolato-κ^2^<i>N</i>,<i>O</i>)nickel(II) glyoxal hemisolvate monohydrate
Zhong, H.; Zeng, X.-R.; Liu, Y.-Q.; Luo, Q.-Y.; Acta Crystallographica Section E 63 (2007) m187–m189; doi:10.1107/S1600536806053232

data_2211760
_publ_section_title
;(8-Quinolinol-\k^2^<i>N</i>,<i>O</i>)bis(8-quinolinolato-\k^2^<i>N</i>,<i>O</i>)nickel(II)
 glyoxal hemisolvate monohydrate
;
_journal_coeditor_code           CI2229
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m187
_journal_page_last               m189
_journal_paper_doi               10.1107/S1600536806053232
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C9 H6 N O)2 (C9 H7 N O)], 0.5C2 H2 O2, H2 O'
_chemical_formula_moiety         'C27 H19 N3 Ni O3, 0.5(C2 H2 O2), H2 O'
_chemical_formula_sum            'C28 H22 N3 Ni O5'
_chemical_formula_weight         539.20
_chemical_name_systematic
;
(8-Quinolinol-\k^2^N,O)bis(8-quinolinolato-\k^2^N,O)nickel(II)
glyoxal hemisolvate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.5930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2532(10)
_cell_length_b                   12.8237(11)
_cell_length_c                   16.7247(14)
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.643
_cell_measurement_theta_min      2.401
_cell_volume                     2402.0(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21232
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.8755
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0516
_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^)+(0.1P)^2^+0.5743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                3135
_reflns_number_total             5764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2229.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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211760
_cod_database_fobs_code          2211760