Bis(methanol-κ<i>O</i>)bis(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)nickel(II)
Kang, Juhye; Yeo, Jin Kie; Kim, Pan-Gi; Kim, Cheal; Kim, Youngmee; Acta Crystallographica Section E 67 (2011) m1511–; doi:10.1107/S1600536811041134

data_2232383
_publ_section_title
;
 Bis(methanol-\k<i>O</i>)bis(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)nickel(II)
;
_journal_coeditor_code           LH5343
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1511
_journal_paper_doi               10.1107/S1600536811041134
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C10 H6 N O2)2 (C H4 O)2]'
_chemical_formula_moiety         'C22 H20 N2 Ni O6'
_chemical_formula_sum            'C22 H20 N2 Ni O6'
_chemical_formula_weight         467.11
_chemical_name_systematic
;
Bis(methanol-\k<i>O</i>)bis(quinoline-2-carboxylato-
\k^2^<i>N</i>,<i>O</i>)nickel(II)
;
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.411(2)
_cell_length_b                   7.3910(15)
_cell_length_c                   13.556(3)
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.62
_cell_volume                     988.8(4)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker 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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5292
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0451P)^2^+0.2296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                1666
_reflns_number_total             1929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5343.cif
_cod_data_source_block           I
_cod_original_cell_volume        988.8(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232383
_cod_database_fobs_code          2232383